                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6bfs-rs2/310k
Process ID:   182840
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068870516736 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243698688 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 33554432 bytes, linesize 64 bytes, assoc. 16, shared 16 ways
    PCI devices:
      0000:41:00.0  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1901399413
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 84
   fourier-ny                     = 84
   fourier-nz                     = 84
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     21578.8      317982
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Sun Jan 29 09:13:15 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  46756750
  time:                  93513.500000

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 57355, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.415 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.451 nm, LJ-14, atoms 324 1314
  multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 983 996
Minimum cell size due to bonded interactions: 0.548 nm
Guess for relative PME load: 0.13
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.685 nm
The maximum allowed number of cells is: X 16 Y 16 Z 13
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 2 Y 2 Z 1
The initial domain decomposition cell size is: X 1.37 nm Y 1.37 nm Z 3.16 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.370 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.934 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.68 Y 0.68 Z 0.30
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   0.934 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.1409e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 4254

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 167603 Atoms
Atom distribution over 192 domains: av 872 stddev 47 min 816 max 948

Started mdrun on rank 0 Tue Jan 31 09:46:24 2023


DD  step 46756799 load imb.: force 20.7%  pme mesh/force 1.806

step 46756900 Turning on dynamic load balancing, because the performance loss due to load imbalance is 8.9 %.
step 46756950: timed with pme grid 84 84 84, coulomb cutoff 1.000: 244.1 M-cycles
step 46757050: timed with pme grid 72 72 72, coulomb cutoff 1.166: 310.0 M-cycles
step 46757150: timed with pme grid 80 80 80, coulomb cutoff 1.049: 250.2 M-cycles
step 46757250: timed with pme grid 84 84 84, coulomb cutoff 1.000: 204.0 M-cycles
step 46757350: timed with pme grid 84 84 84, coulomb cutoff 1.000: 200.8 M-cycles
              optimal pme grid 84 84 84, coulomb cutoff 1.000
step 46757750 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 192 domains: av 872 stddev 47 min 819 max 966

DD  step 46759999 load imb.: force 17.5%  pme mesh/force 0.672
           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86471e+03    1.97910e+04    1.36028e+04    1.26183e+03   -3.23778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16633e+03    1.19842e+05    3.62345e+05   -2.15637e+04   -2.72963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51886e+04   -2.20937e+06    4.35842e+05   -1.77353e+06    3.17885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08750e+02   -2.09433e+02    8.29664e+01    3.96901e-06


DD  step 46764999 load imb.: force 17.3%  pme mesh/force 0.673
           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15318e+03    1.97827e+04    1.34480e+04    1.11448e+03   -3.25058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03091e+03    1.19219e+05    3.61553e+05   -2.16019e+04   -2.73229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50374e+04   -2.21380e+06    4.38223e+05   -1.77558e+06    3.17931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.10174e+02   -4.00303e+01    3.99986e-06


step 46766750 Turning on dynamic load balancing, because the performance loss due to load imbalance is 10.6 %.

DD  step 46769999  vol min/aver 0.682  load imb.: force  5.8%  pme mesh/force 0.628
           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98482e+03    1.95805e+04    1.36660e+04    1.13213e+03   -3.22140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10227e+03    1.19592e+05    3.64761e+05   -2.16156e+04   -2.73718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50905e+04   -2.21511e+06    4.36777e+05   -1.77834e+06    3.17982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.10441e+02    4.56560e+01    3.84032e-06


DD  step 46774999  vol min/aver 0.673  load imb.: force  5.4%  pme mesh/force 0.627
           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03030e+03    2.01263e+04    1.38492e+04    1.15304e+03   -3.32590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12009e+03    1.19492e+05    3.61960e+05   -2.15544e+04   -2.73262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50181e+04   -2.21275e+06    4.37126e+05   -1.77563e+06    3.18036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.09251e+02   -4.41805e+01    4.07725e-06


DD  step 46779999  vol min/aver 0.662  load imb.: force  4.8%  pme mesh/force 0.623
           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05228e+03    1.98606e+04    1.34430e+04    1.16290e+03   -3.22669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18430e+03    1.19470e+05    3.61741e+05   -2.15724e+04   -2.73445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50934e+04   -2.21524e+06    4.37438e+05   -1.77781e+06    3.18083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.09602e+02   -5.84129e+01    4.08883e-06


DD  step 46784999  vol min/aver 0.652  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98988e+03    2.00890e+04    1.37424e+04    1.20895e+03   -3.22420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05412e+03    1.19202e+05    3.60159e+05   -2.15513e+04   -2.73038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51177e+04   -2.21259e+06    4.36675e+05   -1.77592e+06    3.18135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.09192e+02   -1.23186e+02    4.03941e-06


DD  step 46789999  vol min/aver 0.652  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91503e+03    1.99267e+04    1.36480e+04    1.14009e+03   -3.27343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12477e+03    1.19324e+05    3.62904e+05   -2.15631e+04   -2.73366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50348e+04   -2.21348e+06    4.36129e+05   -1.77735e+06    3.18183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.09421e+02   -1.62326e+01    3.94982e-06


DD  step 46794999  vol min/aver 0.652  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18966e+03    1.98217e+04    1.34679e+04    1.16087e+03   -3.19347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10059e+03    1.19714e+05    3.63671e+05   -2.16035e+04   -2.73398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49910e+04   -2.21266e+06    4.36915e+05   -1.77575e+06    3.18238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.10206e+02    1.59453e+01    3.95538e-06


DD  step 46799999  vol min/aver 0.649  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17406e+03    1.98189e+04    1.35000e+04    1.24811e+03   -3.18080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09971e+03    1.19537e+05    3.63359e+05   -2.15713e+04   -2.73404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50415e+04   -2.21301e+06    4.37088e+05   -1.77593e+06    3.18289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.09580e+02   -1.27147e+01    3.92066e-06


DD  step 46804999  vol min/aver 0.575  load imb.: force  4.8%  pme mesh/force 0.648
           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09698e+03    2.03232e+04    1.37093e+04    1.15024e+03   -3.29265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16489e+03    1.19315e+05    3.62988e+05   -2.15599e+04   -2.73094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50796e+04   -2.20997e+06    4.35675e+05   -1.77429e+06    3.18345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08632e+02   -2.09359e+02    4.80499e+01    4.05588e-06


DD  step 46809999  vol min/aver 0.621  load imb.: force  5.2%  pme mesh/force 0.641
           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10046e+03    2.00318e+04    1.35312e+04    1.16660e+03   -3.37537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14589e+03    1.18903e+05    3.63210e+05   -2.15967e+04   -2.73360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51644e+04   -2.21331e+06    4.34544e+05   -1.77877e+06    3.18393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07830e+02   -2.10072e+02   -7.48384e+00    3.93539e-06


DD  step 46814999  vol min/aver 0.645  load imb.: force  4.0%  pme mesh/force 0.628
           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16238e+03    1.99629e+04    1.34819e+04    1.15654e+03   -3.22257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12249e+03    1.19601e+05    3.65196e+05   -2.15498e+04   -2.73692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51785e+04   -2.21383e+06    4.35845e+05   -1.77799e+06    3.18449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08752e+02   -2.09163e+02    4.74282e+01    3.97169e-06


DD  step 46819999  vol min/aver 0.629  load imb.: force  4.8%  pme mesh/force 0.645
           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03304e+03    2.01432e+04    1.34789e+04    1.12089e+03   -3.25994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01202e+03    1.19385e+05    3.63175e+05   -2.15800e+04   -2.73410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50027e+04   -2.21359e+06    4.36899e+05   -1.77669e+06    3.18499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.09748e+02    1.47084e+01    3.88512e-06


DD  step 46824999  vol min/aver 0.642  load imb.: force  4.3%  pme mesh/force 0.652
           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02830e+03    2.01279e+04    1.34497e+04    1.33946e+03   -3.25134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14523e+03    1.19301e+05    3.63779e+05   -2.15466e+04   -2.73394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49155e+04   -2.21265e+06    4.37052e+05   -1.77560e+06    3.18552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.09101e+02    2.51464e+01    3.93791e-06


DD  step 46829999  vol min/aver 0.654  load imb.: force  4.7%  pme mesh/force 0.614
           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17201e+03    1.98876e+04    1.35818e+04    1.17745e+03   -3.25416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11764e+03    1.19531e+05    3.66098e+05   -2.16028e+04   -2.73840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50309e+04   -2.21466e+06    4.36216e+05   -1.77844e+06    3.18608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09015e+02   -2.10192e+02    6.42534e+01    3.97435e-06


DD  step 46834999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00119e+03    2.01184e+04    1.37852e+04    1.11826e+03   -3.21876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13849e+03    1.19411e+05    3.60569e+05   -2.15218e+04   -2.72908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52839e+04   -2.21039e+06    4.37216e+05   -1.77318e+06    3.18655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.08619e+02   -1.15646e+02    4.00526e-06


DD  step 46839999  vol min/aver 0.630  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95336e+03    2.02305e+04    1.35550e+04    1.17193e+03   -3.19272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09974e+03    1.19631e+05    3.65176e+05   -2.15788e+04   -2.73442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50930e+04   -2.21128e+06    4.36274e+05   -1.77501e+06    3.18703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09056e+02   -2.09726e+02    8.18820e+01    3.97194e-06


DD  step 46844999  vol min/aver 0.638  load imb.: force  4.7%  pme mesh/force 0.614
           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23728e+03    2.02661e+04    1.36740e+04    1.21700e+03   -3.14872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97556e+03    1.19077e+05    3.62361e+05   -2.15502e+04   -2.73112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51275e+04   -2.21088e+06    4.37834e+05   -1.77305e+06    3.18752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.09170e+02   -4.30511e+01    4.17867e-06


DD  step 46849999  vol min/aver 0.666  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15053e+03    2.01083e+04    1.35221e+04    1.17675e+03   -3.02043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95558e+03    1.19282e+05    3.63190e+05   -2.15867e+04   -2.73358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52708e+04   -2.21253e+06    4.37877e+05   -1.77466e+06    3.18802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.09878e+02   -3.28327e+01    3.94780e-06


DD  step 46854999  vol min/aver 0.669  load imb.: force  5.1%  pme mesh/force 0.611
           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05033e+03    2.00294e+04    1.34781e+04    1.14305e+03   -3.18441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16232e+03    1.19396e+05    3.60503e+05   -2.15407e+04   -2.72862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52195e+04   -2.21036e+06    4.37015e+05   -1.77335e+06    3.18854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.08986e+02   -5.13148e+01    3.97146e-06


DD  step 46859999  vol min/aver 0.649  load imb.: force  5.2%  pme mesh/force 0.614
           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07736e+03    2.00002e+04    1.36045e+04    1.27385e+03   -3.23477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01683e+03    1.18966e+05    3.62998e+05   -2.15346e+04   -2.73239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51228e+04   -2.21210e+06    4.37285e+05   -1.77482e+06    3.18907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08868e+02   -2.72803e+01    4.04795e-06


DD  step 46864999  vol min/aver 0.625  load imb.: force  6.9%  pme mesh/force 0.671
           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97320e+03    2.02521e+04    1.36625e+04    1.10866e+03   -3.21458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99672e+03    1.19295e+05    3.62253e+05   -2.15755e+04   -2.73294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49828e+04   -2.21320e+06    4.36541e+05   -1.77666e+06    3.18957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.09662e+02   -1.52377e+01    4.14489e-06


DD  step 46869999  vol min/aver 0.621  load imb.: force  5.2%  pme mesh/force 0.645
           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95109e+03    2.02493e+04    1.36267e+04    1.30908e+03   -3.23885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10844e+03    1.18861e+05    3.62457e+05   -2.15513e+04   -2.73375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50251e+04   -2.21395e+06    4.38518e+05   -1.77543e+06    3.19012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.09192e+02   -1.97788e+01    3.97803e-06


DD  step 46874999  vol min/aver 0.602  load imb.: force  4.7%  pme mesh/force 0.620
           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29573e+03    2.03761e+04    1.36746e+04    1.17970e+03   -3.29955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06839e+03    1.19604e+05    3.63205e+05   -2.15859e+04   -2.73270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49547e+04   -2.21123e+06    4.40439e+05   -1.77079e+06    3.19067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.09863e+02    5.06293e+01    4.05626e-06


DD  step 46879999  vol min/aver 0.653  load imb.: force  6.3%  pme mesh/force 0.648
           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16768e+03    2.01687e+04    1.35080e+04    1.15734e+03   -3.23937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01630e+03    1.19161e+05    3.62772e+05   -2.15491e+04   -2.73386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52187e+04   -2.21348e+06    4.36830e+05   -1.77665e+06    3.19110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.09149e+02   -1.99865e+01    4.08881e-06


DD  step 46884999  vol min/aver 0.638  load imb.: force  4.4%  pme mesh/force 0.645
           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12113e+03    2.03700e+04    1.37650e+04    1.17004e+03   -3.23421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00315e+03    1.19370e+05    3.61188e+05   -2.15235e+04   -2.72744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51294e+04   -2.20808e+06    4.37173e+05   -1.77091e+06    3.19167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.08654e+02   -1.03267e+01    4.04653e-06


DD  step 46889999  vol min/aver 0.644  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05282e+03    2.01272e+04    1.36304e+04    1.18748e+03   -3.28705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14507e+03    1.19629e+05    3.64751e+05   -2.15436e+04   -2.73514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50839e+04   -2.21236e+06    4.39052e+05   -1.77331e+06    3.19217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11024e+02   -2.09043e+02    6.05951e+01    4.08005e-06


DD  step 46894999  vol min/aver 0.656  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08864e+03    2.01343e+04    1.35732e+04    1.07807e+03   -3.26633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99411e+03    1.19833e+05    3.64658e+05   -2.15797e+04   -2.73479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50611e+04   -2.21221e+06    4.37743e+05   -1.77447e+06    3.19268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.09743e+02    5.15876e+01    4.12293e-06


DD  step 46899999  vol min/aver 0.679  load imb.: force  4.5%  pme mesh/force 0.648
           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11367e+03    1.99518e+04    1.36048e+04    1.10015e+03   -3.28467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17513e+03    1.19059e+05    3.60110e+05   -2.15364e+04   -2.72766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50523e+04   -2.21031e+06    4.39894e+05   -1.77042e+06    3.19315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11621e+02   -2.08903e+02   -7.24388e+01    3.96886e-06


DD  step 46904999  vol min/aver 0.689  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06325e+03    2.00613e+04    1.34975e+04    1.23966e+03   -3.27850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95848e+03    1.19527e+05    3.59726e+05   -2.15224e+04   -2.72948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51175e+04   -2.21209e+06    4.37330e+05   -1.77476e+06    3.19371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.08631e+02   -1.67380e+02    3.96316e-06


DD  step 46909999  vol min/aver 0.700  load imb.: force  4.0%  pme mesh/force 0.631
           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31334e+03    1.99931e+04    1.35744e+04    1.14856e+03   -3.24294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09697e+03    1.19220e+05    3.63635e+05   -2.15170e+04   -2.73265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49932e+04   -2.21143e+06    4.36590e+05   -1.77484e+06    3.19422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09280e+02   -2.08527e+02   -1.24639e+01    3.95910e-06


DD  step 46914999  vol min/aver 0.682  load imb.: force  4.8%  pme mesh/force 0.645
           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15772e+03    1.97758e+04    1.36802e+04    1.04332e+03   -3.23996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00352e+03    1.19694e+05    3.62347e+05   -2.15137e+04   -2.73391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50043e+04   -2.21396e+06    4.38075e+05   -1.77588e+06    3.19469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.08464e+02   -9.91181e+01    4.06987e-06


DD  step 46919999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.611
           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18168e+03    1.97867e+04    1.36472e+04    1.21401e+03   -3.32182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09463e+03    1.19165e+05    3.64955e+05   -2.15872e+04   -2.73413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50701e+04   -2.21192e+06    4.36399e+05   -1.77552e+06    3.19522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.09888e+02    1.08747e+02    3.90862e-06


DD  step 46924999  vol min/aver 0.644  load imb.: force  4.6%  pme mesh/force 0.622
           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21168e+03    2.03866e+04    1.37291e+04    1.14801e+03   -3.18882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06260e+03    1.18913e+05    3.65661e+05   -2.15437e+04   -2.73314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53177e+04   -2.20944e+06    4.38024e+05   -1.77142e+06    3.19570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.09044e+02    8.16552e+01    3.97370e-06


DD  step 46929999  vol min/aver 0.696  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10734e+03    2.06114e+04    1.35670e+04    1.11685e+03   -3.21552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99065e+03    1.19237e+05    3.63790e+05   -2.15643e+04   -2.73285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50304e+04   -2.21118e+06    4.37776e+05   -1.77340e+06    3.19625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.09443e+02    2.20159e+01    4.10967e-06


DD  step 46934999  vol min/aver 0.664  load imb.: force  5.4%  pme mesh/force 0.627
           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25416e+03    1.99377e+04    1.35977e+04    1.12716e+03   -3.24039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09193e+03    1.19080e+05    3.62514e+05   -2.15436e+04   -2.73250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50580e+04   -2.21263e+06    4.38817e+05   -1.77381e+06    3.19669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.09042e+02   -5.60891e+01    4.12113e-06


DD  step 46939999  vol min/aver 0.708  load imb.: force  4.9%  pme mesh/force 0.634
           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98991e+03    1.97387e+04    1.33505e+04    1.11954e+03   -3.14109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16751e+03    1.19463e+05    3.64170e+05   -2.15826e+04   -2.73695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50386e+04   -2.21564e+06    4.36882e+05   -1.77876e+06    3.19725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.09799e+02    1.20098e+01    4.03117e-06


DD  step 46944999  vol min/aver 0.650  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.36667e+03    1.98195e+04    1.36523e+04    1.24973e+03   -3.17531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97337e+03    1.19641e+05    3.62504e+05   -2.15759e+04   -2.73254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49331e+04   -2.21215e+06    4.38492e+05   -1.77366e+06    3.19777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.09670e+02   -3.76131e+01    3.97228e-06


DD  step 46949999  vol min/aver 0.688  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34680e+03    2.00682e+04    1.37737e+04    1.17604e+03   -3.21277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09886e+03    1.19069e+05    3.60640e+05   -2.15372e+04   -2.72783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53065e+04   -2.20910e+06    4.36889e+05   -1.77221e+06    3.19825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.08919e+02   -1.06562e+02    3.85379e-06


DD  step 46954999  vol min/aver 0.671  load imb.: force  4.9%  pme mesh/force 0.627
           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07407e+03    2.01489e+04    1.35650e+04    1.11670e+03   -3.22100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14047e+03    1.18901e+05    3.64979e+05   -2.15851e+04   -2.73454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51134e+04   -2.21231e+06    4.39751e+05   -1.77256e+06    3.19878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11519e+02   -2.09848e+02    1.30507e+02    3.94157e-06


DD  step 46959999  vol min/aver 0.680  load imb.: force  5.6%  pme mesh/force 0.631
           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01811e+03    2.01285e+04    1.39238e+04    1.24572e+03   -3.18913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19082e+03    1.19073e+05    3.62088e+05   -2.15828e+04   -2.73036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53034e+04   -2.21016e+06    4.37002e+05   -1.77316e+06    3.19932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.09804e+02    5.84066e+01    3.98617e-06


DD  step 46964999  vol min/aver 0.663  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92972e+03    2.02426e+04    1.38197e+04    1.17479e+03   -3.17269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21366e+03    1.19296e+05    3.64002e+05   -2.15957e+04   -2.73460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50855e+04   -2.21260e+06    4.37124e+05   -1.77548e+06    3.19984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.10054e+02    1.11520e+02    3.84709e-06


DD  step 46969999  vol min/aver 0.654  load imb.: force  4.0%  pme mesh/force 0.630
           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94026e+03    2.00578e+04    1.35238e+04    1.20839e+03   -3.25070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11353e+03    1.19757e+05    3.62917e+05   -2.16051e+04   -2.73352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50669e+04   -2.21279e+06    4.37382e+05   -1.77540e+06    3.20029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.10236e+02    3.35211e+01    3.99831e-06


DD  step 46974999  vol min/aver 0.638  load imb.: force  4.6%  pme mesh/force 0.627
           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23195e+03    2.00615e+04    1.35143e+04    1.20476e+03   -3.21364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15925e+03    1.18814e+05    3.65839e+05   -2.15963e+04   -2.73630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51407e+04   -2.21314e+06    4.38071e+05   -1.77507e+06    3.20087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.10066e+02    1.30645e+02    3.96757e-06


DD  step 46979999  vol min/aver 0.656  load imb.: force  5.2%  pme mesh/force 0.632
           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01298e+03    2.00381e+04    1.36207e+04    1.15680e+03   -3.31831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04584e+03    1.19272e+05    3.65920e+05   -2.15988e+04   -2.73788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52001e+04   -2.21453e+06    4.37877e+05   -1.77665e+06    3.20137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.10114e+02    7.37256e+01    3.93679e-06


DD  step 46984999  vol min/aver 0.663  load imb.: force  4.6%  pme mesh/force 0.626
           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85172e+03    2.04133e+04    1.36344e+04    1.18014e+03   -3.20811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21527e+03    1.18951e+05    3.61994e+05   -2.15652e+04   -2.72998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50913e+04   -2.21042e+06    4.37975e+05   -1.77245e+06    3.20188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.09461e+02   -8.37749e+00    3.92521e-06


DD  step 46989999  vol min/aver 0.641  load imb.: force  5.7%  pme mesh/force 0.635
           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99900e+03    2.01518e+04    1.36433e+04    1.15975e+03   -3.27952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04819e+03    1.19293e+05    3.62328e+05   -2.15326e+04   -2.73311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48856e+04   -2.21341e+06    4.38736e+05   -1.77467e+06    3.20238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10800e+02   -2.08830e+02   -6.25391e+01    4.02858e-06


DD  step 46994999  vol min/aver 0.616  load imb.: force  5.0%  pme mesh/force 0.625
           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34526e+03    2.02855e+04    1.36408e+04    1.20230e+03   -3.11933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18023e+03    1.19355e+05    3.62817e+05   -2.15275e+04   -2.72945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49957e+04   -2.20827e+06    4.38565e+05   -1.76971e+06    3.20293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10679e+02   -2.08731e+02    2.32300e+01    3.93045e-06


DD  step 46999999  vol min/aver 0.644  load imb.: force  5.4%  pme mesh/force 0.638
           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14654e+03    2.01078e+04    1.35901e+04    1.16521e+03   -3.25528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15140e+03    1.19310e+05    3.62995e+05   -2.15700e+04   -2.73382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51643e+04   -2.21302e+06    4.36568e+05   -1.77645e+06    3.20340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09264e+02   -2.09555e+02    1.47762e+00    3.86788e-06


DD  step 47004999  vol min/aver 0.621  load imb.: force  5.0%  pme mesh/force 0.618
           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98720e+03    2.04280e+04    1.35961e+04    1.15173e+03   -3.33808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11580e+03    1.19722e+05    3.62154e+05   -2.15738e+04   -2.73353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52309e+04   -2.21305e+06    4.37978e+05   -1.77507e+06    3.20392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.09628e+02    2.55632e+00    3.88913e-06


DD  step 47009999  vol min/aver 0.638  load imb.: force  5.6%  pme mesh/force 0.625
           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19295e+03    1.97617e+04    1.35318e+04    1.06104e+03   -3.10680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17370e+03    1.19353e+05    3.64419e+05   -2.15262e+04   -2.73454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49839e+04   -2.21269e+06    4.36288e+05   -1.77640e+06    3.20442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09066e+02   -2.08706e+02    2.32944e+00    3.90228e-06


DD  step 47014999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.631
           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12338e+03    2.02670e+04    1.35637e+04    1.13570e+03   -3.09287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21379e+03    1.19148e+05    3.64808e+05   -2.15517e+04   -2.73405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52216e+04   -2.21121e+06    4.39118e+05   -1.77209e+06    3.20493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11071e+02   -2.09199e+02    7.82717e+01    3.73186e-06


DD  step 47019999  vol min/aver 0.682  load imb.: force  4.7%  pme mesh/force 0.635
           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04671e+03    2.02319e+04    1.36313e+04    1.24648e+03   -3.21453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04907e+03    1.19121e+05    3.62525e+05   -2.15567e+04   -2.73439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52554e+04   -2.21405e+06    4.38104e+05   -1.77595e+06    3.20543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.09296e+02   -8.05003e+01    3.76380e-06


DD  step 47024999  vol min/aver 0.647  load imb.: force  4.4%  pme mesh/force 0.624
           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19881e+03    2.00090e+04    1.37166e+04    1.18144e+03   -3.16067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20446e+03    1.18810e+05    3.65972e+05   -2.15731e+04   -2.73463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48989e+04   -2.21138e+06    4.37837e+05   -1.77354e+06    3.20603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.09615e+02    1.71508e+02    3.95947e-06


DD  step 47029999  vol min/aver 0.640  load imb.: force  4.9%  pme mesh/force 0.619
           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09162e+03    1.98848e+04    1.36620e+04    1.20202e+03   -3.25990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11228e+03    1.18950e+05    3.63250e+05   -2.16060e+04   -2.73653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51437e+04   -2.21610e+06    4.36635e+05   -1.77947e+06    3.20649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.10255e+02   -6.01726e+00    3.79580e-06


DD  step 47034999  vol min/aver 0.622  load imb.: force  4.9%  pme mesh/force 0.646
           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07319e+03    2.00966e+04    1.36284e+04    1.15590e+03   -3.21646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11308e+03    1.19464e+05    3.63944e+05   -2.15620e+04   -2.73385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49240e+04   -2.21223e+06    4.37930e+05   -1.77430e+06    3.20703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.09400e+02    3.52747e+01    3.85536e-06


DD  step 47039999  vol min/aver 0.651  load imb.: force  4.8%  pme mesh/force 0.619
           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99733e+03    2.01833e+04    1.37313e+04    1.17421e+03   -3.30093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01349e+03    1.19921e+05    3.60811e+05   -2.15783e+04   -2.73159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52260e+04   -2.21241e+06    4.40361e+05   -1.77205e+06    3.20752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.09715e+02   -3.91243e+01    4.12311e-06


DD  step 47044999  vol min/aver 0.654  load imb.: force  5.7%  pme mesh/force 0.630
           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04543e+03    2.01747e+04    1.36826e+04    1.14006e+03   -3.26339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93803e+03    1.19246e+05    3.62276e+05   -2.15596e+04   -2.73189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52932e+04   -2.21191e+06    4.37099e+05   -1.77481e+06    3.20805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.09352e+02   -6.93655e+01    3.84014e-06


DD  step 47049999  vol min/aver 0.660  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04653e+03    2.04100e+04    1.36413e+04    1.18654e+03   -3.23079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07135e+03    1.19115e+05    3.62365e+05   -2.15252e+04   -2.73079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50588e+04   -2.21065e+06    4.38691e+05   -1.77196e+06    3.20855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.08686e+02   -6.37958e+01    4.00560e-06


DD  step 47054999  vol min/aver 0.681  load imb.: force  5.5%  pme mesh/force 0.626
           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00442e+03    2.02961e+04    1.37542e+04    1.18211e+03   -3.26708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03799e+03    1.19104e+05    3.60749e+05   -2.15687e+04   -2.73099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51474e+04   -2.21255e+06    4.35340e+05   -1.77721e+06    3.20909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08394e+02   -2.09530e+02   -7.32896e+01    3.89329e-06


DD  step 47059999  vol min/aver 0.590  load imb.: force  4.7%  pme mesh/force 0.631
           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14148e+03    2.01750e+04    1.36820e+04    1.19884e+03   -3.27036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05309e+03    1.19705e+05    3.65131e+05   -2.15809e+04   -2.73674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49478e+04   -2.21356e+06    4.37480e+05   -1.77608e+06    3.20958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.09766e+02    4.02326e+01    3.94351e-06


DD  step 47064999  vol min/aver 0.652  load imb.: force  4.8%  pme mesh/force 0.626
           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83772e+03    2.01114e+04    1.35932e+04    1.11272e+03   -3.22646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08755e+03    1.19515e+05    3.64986e+05   -2.15317e+04   -2.73714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51791e+04   -2.21447e+06    4.37366e+05   -1.77711e+06    3.21005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.08811e+02    6.29022e+01    3.81787e-06


DD  step 47069999  vol min/aver 0.663  load imb.: force  4.9%  pme mesh/force 0.621
           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06591e+03    2.02320e+04    1.34281e+04    1.06109e+03   -3.19581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02836e+03    1.19543e+05    3.65565e+05   -2.15716e+04   -2.73684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51062e+04   -2.21358e+06    4.36349e+05   -1.77723e+06    3.21059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09109e+02   -2.09586e+02    8.47031e+01    4.02353e-06


DD  step 47074999  vol min/aver 0.664  load imb.: force  6.0%  pme mesh/force 0.627
           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18120e+03    1.97446e+04    1.35182e+04    1.20142e+03   -3.22020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17376e+03    1.19016e+05    3.63389e+05   -2.15704e+04   -2.73307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49593e+04   -2.21268e+06    4.38668e+05   -1.77401e+06    3.21111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.09562e+02    5.46240e+00    3.88281e-06


DD  step 47079999  vol min/aver 0.655  load imb.: force  5.1%  pme mesh/force 0.652
           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99679e+03    2.04414e+04    1.36505e+04    1.15616e+03   -3.30101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09952e+03    1.19156e+05    3.62958e+05   -2.16063e+04   -2.73546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51962e+04   -2.21471e+06    4.36778e+05   -1.77793e+06    3.21165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.10260e+02   -8.04315e+00    3.85097e-06


DD  step 47084999  vol min/aver 0.656  load imb.: force  4.7%  pme mesh/force 0.635
           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00743e+03    2.02635e+04    1.35038e+04    1.19094e+03   -3.29329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10056e+03    1.18947e+05    3.61702e+05   -2.15354e+04   -2.73058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52127e+04   -2.21148e+06    4.38331e+05   -1.77315e+06    3.21212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.08883e+02   -9.73094e+00    4.09091e-06


DD  step 47089999  vol min/aver 0.666  load imb.: force  4.6%  pme mesh/force 0.620
           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24599e+03    2.05925e+04    1.35999e+04    1.15043e+03   -3.09794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97321e+03    1.18783e+05    3.65911e+05   -2.15651e+04   -2.73464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51083e+04   -2.21094e+06    4.37723e+05   -1.77322e+06    3.21269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.09460e+02    3.31608e+01    3.88386e-06


DD  step 47094999  vol min/aver 0.660  load imb.: force  5.0%  pme mesh/force 0.620
           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13453e+03    2.02643e+04    1.36414e+04    1.23927e+03   -3.24143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11833e+03    1.19480e+05    3.62338e+05   -2.15729e+04   -2.73015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50621e+04   -2.20969e+06    4.38322e+05   -1.77136e+06    3.21317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.09610e+02    4.40251e+01    3.98431e-06


DD  step 47099999  vol min/aver 0.673  load imb.: force  5.0%  pme mesh/force 0.620
           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92235e+03    2.01417e+04    1.36632e+04    1.22748e+03   -3.33119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28585e+03    1.19224e+05    3.61865e+05   -2.15874e+04   -2.73159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50362e+04   -2.21214e+06    4.39162e+05   -1.77298e+06    3.21368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.09892e+02    4.28987e+01    4.02240e-06


DD  step 47104999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17490e+03    2.03196e+04    1.36075e+04    1.14896e+03   -3.36565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95569e+03    1.19440e+05    3.61930e+05   -2.15393e+04   -2.73104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50735e+04   -2.21130e+06    4.37455e+05   -1.77384e+06    3.21416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.08959e+02   -3.20592e+01    3.91439e-06


DD  step 47109999  vol min/aver 0.665  load imb.: force  5.6%  pme mesh/force 0.631
           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00621e+03    1.98607e+04    1.35379e+04    1.12841e+03   -3.25347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91806e+03    1.19600e+05    3.62018e+05   -2.15460e+04   -2.73282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50899e+04   -2.21346e+06    4.37692e+05   -1.77577e+06    3.21467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.09089e+02   -8.38506e+01    3.91625e-06


DD  step 47114999  vol min/aver 0.663  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02957e+03    2.02276e+04    1.37282e+04    1.17103e+03   -3.20686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09691e+03    1.19220e+05    3.61625e+05   -2.15783e+04   -2.73086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52011e+04   -2.21135e+06    4.38576e+05   -1.77277e+06    3.21515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10687e+02   -2.09716e+02   -3.66423e+01    4.05432e-06


DD  step 47119999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.632
           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86564e+03    2.02926e+04    1.35976e+04    1.11823e+03   -3.24538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99916e+03    1.19144e+05    3.63519e+05   -2.15421e+04   -2.73388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51783e+04   -2.21295e+06    4.36010e+05   -1.77694e+06    3.21571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08869e+02   -2.09013e+02   -5.32529e+00    3.96305e-06


DD  step 47124999  vol min/aver 0.675  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85728e+03    2.00751e+04    1.36088e+04    1.15468e+03   -3.21411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98460e+03    1.19205e+05    3.62048e+05   -2.15855e+04   -2.73301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51550e+04   -2.21372e+06    4.36131e+05   -1.77759e+06    3.21620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08955e+02   -2.09856e+02   -3.93340e+01    3.95217e-06


DD  step 47129999  vol min/aver 0.631  load imb.: force  5.0%  pme mesh/force 0.638
           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29892e+03    2.06758e+04    1.36793e+04    1.06779e+03   -3.29406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03061e+03    1.19435e+05    3.62137e+05   -2.15893e+04   -2.73088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50828e+04   -2.21036e+06    4.36500e+05   -1.77386e+06    3.21674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.09930e+02    3.51493e+01    4.01974e-06


DD  step 47134999  vol min/aver 0.676  load imb.: force  5.2%  pme mesh/force 0.632
           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97445e+03    2.01090e+04    1.34820e+04    1.10893e+03   -3.18096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98116e+03    1.19593e+05    3.64353e+05   -2.15561e+04   -2.73656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51818e+04   -2.21452e+06    4.37661e+05   -1.77686e+06    3.21718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.09285e+02   -2.82036e+00    3.94588e-06


DD  step 47139999  vol min/aver 0.665  load imb.: force  5.6%  pme mesh/force 0.640
           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26623e+03    2.00335e+04    1.36172e+04    1.10153e+03   -3.12955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93249e+03    1.19352e+05    3.62052e+05   -2.15535e+04   -2.73465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51633e+04   -2.21482e+06    4.38071e+05   -1.77675e+06    3.21772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.09234e+02   -1.15881e+02    4.08288e-06


DD  step 47144999  vol min/aver 0.666  load imb.: force  5.3%  pme mesh/force 0.626
           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90502e+03    1.99493e+04    1.35564e+04    1.22416e+03   -3.23158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96374e+03    1.19218e+05    3.62597e+05   -2.15334e+04   -2.73301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48912e+04   -2.21347e+06    4.36146e+05   -1.77733e+06    3.21821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08965e+02   -2.08844e+02   -3.88221e+01    4.01215e-06


DD  step 47149999  vol min/aver 0.657  load imb.: force  4.4%  pme mesh/force 0.627
           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03454e+03    1.98479e+04    1.37577e+04    1.12379e+03   -3.23382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06486e+03    1.19243e+05    3.63181e+05   -2.15344e+04   -2.73604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51486e+04   -2.21540e+06    4.38969e+05   -1.77644e+06    3.21872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10965e+02   -2.08864e+02   -8.18517e+00    3.95825e-06


DD  step 47154999  vol min/aver 0.654  load imb.: force  5.2%  pme mesh/force 0.643
           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19119e+03    2.00593e+04    1.36731e+04    1.18639e+03   -3.21286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12460e+03    1.18452e+05    3.62237e+05   -2.15409e+04   -2.72904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51916e+04   -2.20967e+06    4.37972e+05   -1.77170e+06    3.21927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.08990e+02    1.71555e+01    4.09102e-06


DD  step 47159999  vol min/aver 0.627  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10454e+03    2.06836e+04    1.35517e+04    1.26142e+03   -3.23966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06929e+03    1.19078e+05    3.61859e+05   -2.15641e+04   -2.73132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51379e+04   -2.21138e+06    4.38923e+05   -1.77246e+06    3.21984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10933e+02   -2.09440e+02   -1.87389e+01    3.84957e-06


DD  step 47164999  vol min/aver 0.678  load imb.: force  5.2%  pme mesh/force 0.641
           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15932e+03    2.01825e+04    1.36599e+04    1.17791e+03   -3.34407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94815e+03    1.19223e+05    3.59781e+05   -2.15148e+04   -2.72648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52576e+04   -2.20895e+06    4.38279e+05   -1.77067e+06    3.22027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.08485e+02   -1.54192e+02    3.91922e-06


DD  step 47169999  vol min/aver 0.657  load imb.: force  7.3%  pme mesh/force 0.675
           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17019e+03    2.04052e+04    1.38126e+04    1.23278e+03   -3.28531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97342e+03    1.19493e+05    3.61752e+05   -2.15150e+04   -2.72967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52193e+04   -2.20941e+06    4.38406e+05   -1.77101e+06    3.22079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.08488e+02   -6.95728e+01    3.89902e-06


DD  step 47174999  vol min/aver 0.666  load imb.: force  4.7%  pme mesh/force 0.624
           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24864e+03    2.00254e+04    1.36364e+04    1.19494e+03   -3.16446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95549e+03    1.19275e+05    3.62100e+05   -2.16007e+04   -2.73254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50458e+04   -2.21282e+06    4.37317e+05   -1.77551e+06    3.22132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.10151e+02   -6.28497e+01    3.94648e-06

Writing checkpoint, step 47175900 at Tue Jan 31 10:01:24 2023



DD  step 47179999  vol min/aver 0.678  load imb.: force  5.6%  pme mesh/force 0.656
           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28002e+03    2.02280e+04    1.36026e+04    1.11493e+03   -3.25396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06828e+03    1.19299e+05    3.65099e+05   -2.15706e+04   -2.73501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50377e+04   -2.21211e+06    4.36969e+05   -1.77514e+06    3.22183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.09566e+02    1.05126e+02    3.90221e-06


DD  step 47184999  vol min/aver 0.671  load imb.: force  5.0%  pme mesh/force 0.631
           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22945e+03    2.00567e+04    1.35968e+04    1.22488e+03   -3.12369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11299e+03    1.19371e+05    3.63142e+05   -2.15595e+04   -2.73222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49610e+04   -2.21121e+06    4.38299e+05   -1.77291e+06    3.22230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.09351e+02    3.21872e+01    3.86035e-06


DD  step 47189999  vol min/aver 0.670  load imb.: force  4.4%  pme mesh/force 0.637
           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30775e+03    2.00383e+04    1.36380e+04    1.16796e+03   -3.17218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16555e+03    1.19196e+05    3.61925e+05   -2.15601e+04   -2.73132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51799e+04   -2.21144e+06    4.39498e+05   -1.77194e+06    3.22280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11340e+02   -2.09363e+02   -4.11823e+01    3.81028e-06


DD  step 47194999  vol min/aver 0.664  load imb.: force  5.3%  pme mesh/force 0.614
           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22449e+03    2.04363e+04    1.37550e+04    1.18668e+03   -3.26318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06223e+03    1.18881e+05    3.61180e+05   -2.15429e+04   -2.72903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51256e+04   -2.20998e+06    4.38558e+05   -1.77142e+06    3.22332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.09029e+02   -8.25668e+01    3.96378e-06


DD  step 47199999  vol min/aver 0.689  load imb.: force  4.8%  pme mesh/force 0.629
           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00361e+03    2.00568e+04    1.35139e+04    1.21053e+03   -3.27865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07275e+03    1.19530e+05    3.61473e+05   -2.15541e+04   -2.73184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51957e+04   -2.21262e+06    4.37092e+05   -1.77553e+06    3.22380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.09247e+02   -1.02268e+02    3.84614e-06


DD  step 47204999  vol min/aver 0.684  load imb.: force  3.9%  pme mesh/force 0.623
           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27358e+03    2.05758e+04    1.35557e+04    1.18317e+03   -3.25462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17678e+03    1.19148e+05    3.61070e+05   -2.15518e+04   -2.72923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53274e+04   -2.20972e+06    4.39360e+05   -1.77036e+06    3.22435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11242e+02   -2.09202e+02   -5.46162e+01    3.89221e-06


DD  step 47209999  vol min/aver 0.651  load imb.: force  4.4%  pme mesh/force 0.636
           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12032e+03    2.00883e+04    1.36280e+04    1.23256e+03   -3.15695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99653e+03    1.19393e+05    3.64318e+05   -2.15615e+04   -2.73502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51056e+04   -2.21286e+06    4.37411e+05   -1.77545e+06    3.22486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.09389e+02    5.23424e+00    3.99184e-06


DD  step 47214999  vol min/aver 0.654  load imb.: force  5.3%  pme mesh/force 0.621
           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.33982e+03    1.98053e+04    1.37206e+04    1.18714e+03   -3.21106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10947e+03    1.19661e+05    3.61304e+05   -2.15074e+04   -2.72982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54628e+04   -2.20995e+06    4.38221e+05   -1.77173e+06    3.22537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.08342e+02   -9.39077e+01    3.74872e-06


DD  step 47219999  vol min/aver 0.662  load imb.: force  4.9%  pme mesh/force 0.636
           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93929e+03    1.98997e+04    1.36998e+04    1.19612e+03   -3.26208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12700e+03    1.19653e+05    3.61244e+05   -2.15520e+04   -2.73098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51709e+04   -2.21187e+06    4.37241e+05   -1.77463e+06    3.22585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.09205e+02   -3.11750e+01    3.88219e-06


DD  step 47224999  vol min/aver 0.667  load imb.: force  6.3%  pme mesh/force 0.641
           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23287e+03    2.01124e+04    1.36431e+04    1.13077e+03   -3.09594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20253e+03    1.18941e+05    3.63537e+05   -2.15676e+04   -2.73346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50697e+04   -2.21225e+06    4.37502e+05   -1.77475e+06    3.22639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.09508e+02    3.66557e+01    3.82821e-06


DD  step 47229999  vol min/aver 0.676  load imb.: force  5.4%  pme mesh/force 0.616
           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18973e+03    1.98153e+04    1.35937e+04    1.20982e+03   -3.25248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19000e+03    1.19698e+05    3.67205e+05   -2.15779e+04   -2.73879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51196e+04   -2.21360e+06    4.37407e+05   -1.77620e+06    3.22689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.09708e+02    1.37206e+02    3.88220e-06


DD  step 47234999  vol min/aver 0.612  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83790e+03    2.00830e+04    1.38180e+04    1.05851e+03   -3.34405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09003e+03    1.19214e+05    3.66290e+05   -2.15268e+04   -2.73658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52323e+04   -2.21282e+06    4.38690e+05   -1.77413e+06    3.22732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.08717e+02    8.61671e+01    3.87321e-06


DD  step 47239999  vol min/aver 0.646  load imb.: force  4.0%  pme mesh/force 0.636
           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05551e+03    2.02955e+04    1.36173e+04    1.21930e+03   -3.32753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05513e+03    1.19282e+05    3.60630e+05   -2.15034e+04   -2.72723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50238e+04   -2.20888e+06    4.38316e+05   -1.77057e+06    3.22792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.08265e+02   -1.58790e+01    4.01782e-06


DD  step 47244999  vol min/aver 0.659  load imb.: force  7.2%  pme mesh/force 0.680
           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31719e+03    2.01354e+04    1.38004e+04    1.18136e+03   -3.28785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00645e+03    1.18981e+05    3.60548e+05   -2.15529e+04   -2.72806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51771e+04   -2.20975e+06    4.37459e+05   -1.77230e+06    3.22841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.09223e+02   -1.05278e+02    4.01872e-06


DD  step 47249999  vol min/aver 0.654  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02384e+03    2.00461e+04    1.34974e+04    1.14651e+03   -3.26966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10232e+03    1.19700e+05    3.60888e+05   -2.15625e+04   -2.73100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51962e+04   -2.21223e+06    4.37332e+05   -1.77490e+06    3.22891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.09410e+02   -4.88580e+01    3.88078e-06


DD  step 47254999  vol min/aver 0.637  load imb.: force  5.5%  pme mesh/force 0.639
           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96320e+03    2.03222e+04    1.36669e+04    1.16662e+03   -3.20935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08874e+03    1.18989e+05    3.58846e+05   -2.15509e+04   -2.72655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51354e+04   -2.21014e+06    4.36783e+05   -1.77335e+06    3.22939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.09184e+02   -1.14352e+02    3.96595e-06


DD  step 47259999  vol min/aver 0.632  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23307e+03    2.01449e+04    1.36433e+04    1.17578e+03   -3.15481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98073e+03    1.19311e+05    3.62836e+05   -2.15390e+04   -2.73326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52343e+04   -2.21239e+06    4.38972e+05   -1.77342e+06    3.22989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10967e+02   -2.08953e+02   -6.52681e+01    3.92398e-06


DD  step 47264999  vol min/aver 0.633  load imb.: force  4.5%  pme mesh/force 0.609
           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01251e+03    2.00532e+04    1.35394e+04    1.12274e+03   -3.29614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04419e+03    1.19497e+05    3.64626e+05   -2.16048e+04   -2.73743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51263e+04   -2.21531e+06    4.37141e+05   -1.77816e+06    3.23042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.10231e+02    4.55647e+01    3.93878e-06


DD  step 47269999  vol min/aver 0.654  load imb.: force  4.9%  pme mesh/force 0.631
           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18017e+03    2.03712e+04    1.33892e+04    1.09679e+03   -3.27525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06776e+03    1.18945e+05    3.63790e+05   -2.15513e+04   -2.73333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52457e+04   -2.21207e+06    4.38017e+05   -1.77406e+06    3.23094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.09191e+02   -1.06290e+01    3.96225e-06


DD  step 47274999  vol min/aver 0.587  load imb.: force  7.9%  pme mesh/force 0.640
           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96344e+03    1.98488e+04    1.38476e+04    1.26352e+03   -3.29561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99782e+03    1.19275e+05    3.64199e+05   -2.15418e+04   -2.73322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51399e+04   -2.21152e+06    4.36625e+05   -1.77490e+06    3.23142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09305e+02   -2.09007e+02    1.62333e+01    3.93111e-06


DD  step 47279999  vol min/aver 0.595  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03099e+03    2.01452e+04    1.35960e+04    1.13658e+03   -3.20160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13698e+03    1.19565e+05    3.62191e+05   -2.15589e+04   -2.73277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49567e+04   -2.21278e+06    4.39037e+05   -1.77374e+06    3.23195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.09338e+02    2.89299e+01    3.82875e-06


DD  step 47284999  vol min/aver 0.597  load imb.: force  4.0%  pme mesh/force 0.631
           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24123e+03    2.00160e+04    1.34559e+04    1.15637e+03   -3.28853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09268e+03    1.19298e+05    3.61551e+05   -2.15443e+04   -2.72911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51969e+04   -2.20993e+06    4.38666e+05   -1.77127e+06    3.23245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.09056e+02    2.64614e+01    3.98809e-06


DD  step 47289999  vol min/aver 0.620  load imb.: force  5.3%  pme mesh/force 0.638
           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08426e+03    2.01723e+04    1.35714e+04    1.14759e+03   -3.28615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13235e+03    1.18847e+05    3.64392e+05   -2.15307e+04   -2.73384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51753e+04   -2.21213e+06    4.37399e+05   -1.77474e+06    3.23295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.08793e+02    1.73711e+01    3.92441e-06


DD  step 47294999  vol min/aver 0.637  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06839e+03    1.99137e+04    1.36697e+04    1.24842e+03   -3.25953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12089e+03    1.19806e+05    3.64772e+05   -2.15192e+04   -2.73423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51738e+04   -2.21123e+06    4.40288e+05   -1.77095e+06    3.23343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.08569e+02    8.87818e+01    4.04937e-06


DD  step 47299999  vol min/aver 0.609  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05635e+03    2.02138e+04    1.37048e+04    1.17817e+03   -3.24551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95467e+03    1.19314e+05    3.64452e+05   -2.15302e+04   -2.73400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51898e+04   -2.21171e+06    4.35807e+05   -1.77590e+06    3.23399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08725e+02   -2.08783e+02    4.76662e+01    4.00102e-06


DD  step 47304999  vol min/aver 0.637  load imb.: force  5.7%  pme mesh/force 0.636
           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10642e+03    2.00025e+04    1.34638e+04    1.17347e+03   -3.19390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13596e+03    1.19608e+05    3.62193e+05   -2.15557e+04   -2.73250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52023e+04   -2.21236e+06    4.39472e+05   -1.77289e+06    3.23451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11322e+02   -2.09278e+02   -3.98810e+01    3.97822e-06


DD  step 47309999  vol min/aver 0.612  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99920e+03    2.00841e+04    1.35021e+04    1.16944e+03   -3.25311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03395e+03    1.18985e+05    3.66145e+05   -2.15387e+04   -2.73809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51022e+04   -2.21486e+06    4.38143e+05   -1.77672e+06    3.23499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.08947e+02    2.79481e+01    4.06550e-06


DD  step 47314999  vol min/aver 0.625  load imb.: force  5.3%  pme mesh/force 0.629
           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11159e+03    1.99758e+04    1.33994e+04    1.13230e+03   -3.16907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09160e+03    1.19508e+05    3.61265e+05   -2.15545e+04   -2.73081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51296e+04   -2.21192e+06    4.35061e+05   -1.77686e+06    3.23556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08197e+02   -2.09255e+02   -5.53470e+00    3.81221e-06


DD  step 47319999  vol min/aver 0.637  load imb.: force  4.1%  pme mesh/force 0.658
           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21122e+03    1.99139e+04    1.35601e+04    1.21098e+03   -3.26406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03562e+03    1.19706e+05    3.64185e+05   -2.15319e+04   -2.73235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50104e+04   -2.21031e+06    4.37777e+05   -1.77253e+06    3.23610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.08816e+02   -3.84361e+01    3.99440e-06


DD  step 47324999  vol min/aver 0.656  load imb.: force  4.6%  pme mesh/force 0.612
           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30584e+03    1.98006e+04    1.37979e+04    1.20116e+03   -3.30915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00757e+03    1.19304e+05    3.64301e+05   -2.15764e+04   -2.73388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50657e+04   -2.21198e+06    4.39165e+05   -1.77281e+06    3.23658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.09678e+02    4.28001e+01    3.77298e-06


DD  step 47329999  vol min/aver 0.681  load imb.: force  4.1%  pme mesh/force 0.632
           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11403e+03    2.05232e+04    1.35677e+04    1.15287e+03   -3.20722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13321e+03    1.19080e+05    3.63270e+05   -2.15221e+04   -2.72950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51145e+04   -2.20827e+06    4.39082e+05   -1.76919e+06    3.23710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11046e+02   -2.08626e+02    6.04909e+01    3.85780e-06


DD  step 47334999  vol min/aver 0.689  load imb.: force  4.9%  pme mesh/force 0.616
           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18443e+03    2.01976e+04    1.37017e+04    1.13276e+03   -3.23122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03294e+03    1.18999e+05    3.62357e+05   -2.15834e+04   -2.73277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53433e+04   -2.21263e+06    4.38925e+05   -1.77371e+06    3.23761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.09815e+02   -2.20499e+01    3.99420e-06


DD  step 47339999  vol min/aver 0.667  load imb.: force  4.8%  pme mesh/force 0.622
           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04731e+03    2.00763e+04    1.36093e+04    1.23152e+03   -3.22139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08431e+03    1.19539e+05    3.65666e+05   -2.15753e+04   -2.73729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53261e+04   -2.21350e+06    4.36858e+05   -1.77665e+06    3.23816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.09658e+02    5.08150e+01    3.78567e-06


DD  step 47344999  vol min/aver 0.677  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17755e+03    2.00075e+04    1.34693e+04    1.10060e+03   -3.29878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01992e+03    1.19471e+05    3.65412e+05   -2.15421e+04   -2.73571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50783e+04   -2.21282e+06    4.37222e+05   -1.77560e+06    3.23864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.09013e+02    4.24003e+01    4.00106e-06


DD  step 47349999  vol min/aver 0.664  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10809e+03    2.00389e+04    1.37024e+04    1.19501e+03   -3.29761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97383e+03    1.19240e+05    3.62376e+05   -2.15560e+04   -2.73261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51804e+04   -2.21264e+06    4.37721e+05   -1.77492e+06    3.23916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.09284e+02   -7.91060e+01    3.78159e-06


DD  step 47354999  vol min/aver 0.662  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10770e+03    2.02412e+04    1.36545e+04    1.14207e+03   -3.20380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00711e+03    1.19372e+05    3.63838e+05   -2.15523e+04   -2.73238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51394e+04   -2.21063e+06    4.35961e+05   -1.77467e+06    3.23972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08835e+02   -2.09211e+02    7.34389e+00    3.91460e-06


DD  step 47359999  vol min/aver 0.679  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15836e+03    2.01242e+04    1.36400e+04    1.17555e+03   -3.18486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03191e+03    1.19464e+05    3.63232e+05   -2.15413e+04   -2.73273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51556e+04   -2.21148e+06    4.39963e+05   -1.77151e+06    3.24018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11669e+02   -2.08998e+02   -1.45154e+01    3.78931e-06


DD  step 47364999  vol min/aver 0.669  load imb.: force  4.7%  pme mesh/force 0.622
           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21686e+03    2.03203e+04    1.33953e+04    1.23377e+03   -3.18161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07209e+03    1.18929e+05    3.61393e+05   -2.15540e+04   -2.72686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51251e+04   -2.20791e+06    4.37845e+05   -1.77006e+06    3.24074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.09244e+02    4.27658e+01    3.87155e-06


DD  step 47369999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99823e+03    2.00120e+04    1.35716e+04    1.16299e+03   -3.23944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08741e+03    1.18906e+05    3.63863e+05   -2.15536e+04   -2.73174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50664e+04   -2.21086e+06    4.36364e+05   -1.77450e+06    3.24123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.09236e+02    7.93555e+01    3.82580e-06


DD  step 47374999  vol min/aver 0.682  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10028e+03    1.99422e+04    1.36263e+04    1.18671e+03   -3.32566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16941e+03    1.19543e+05    3.62028e+05   -2.15532e+04   -2.72621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51516e+04   -2.20634e+06    4.39693e+05   -1.76665e+06    3.24173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11478e+02   -2.09229e+02    1.98949e+01    3.85619e-06


DD  step 47379999  vol min/aver 0.647  load imb.: force  4.8%  pme mesh/force 0.643
           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22361e+03    2.00593e+04    1.37084e+04    1.17639e+03   -3.28291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94122e+03    1.19376e+05    3.64101e+05   -2.15462e+04   -2.73472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49690e+04   -2.21299e+06    4.37379e+05   -1.77561e+06    3.24230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.09094e+02   -9.52611e+00    3.77199e-06


DD  step 47384999  vol min/aver 0.655  load imb.: force  4.9%  pme mesh/force 0.624
           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99607e+03    2.02787e+04    1.34129e+04    1.22610e+03   -3.27738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96654e+03    1.19675e+05    3.62232e+05   -2.15689e+04   -2.73159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51312e+04   -2.21152e+06    4.38580e+05   -1.77294e+06    3.24279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.09533e+02   -3.88687e-01    3.89898e-06


DD  step 47389999  vol min/aver 0.652  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05266e+03    2.00746e+04    1.34269e+04    1.15760e+03   -3.30098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07118e+03    1.19453e+05    3.61830e+05   -2.15571e+04   -2.73229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52362e+04   -2.21285e+06    4.36334e+05   -1.77651e+06    3.24332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09099e+02   -2.09304e+02   -1.17326e+01    3.83666e-06


DD  step 47394999  vol min/aver 0.625  load imb.: force  5.0%  pme mesh/force 0.623
           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.43369e+03    2.05365e+04    1.35989e+04    1.19176e+03   -3.23424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11781e+03    1.18443e+05    3.61423e+05   -2.15452e+04   -2.72772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51228e+04   -2.20863e+06    4.36318e+05   -1.77232e+06    3.24389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09088e+02   -2.09073e+02   -1.67392e+01    3.85671e-06


DD  step 47399999  vol min/aver 0.639  load imb.: force  4.9%  pme mesh/force 0.635
           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12911e+03    1.99893e+04    1.36838e+04    1.19800e+03   -3.26278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93417e+03    1.19734e+05    3.60713e+05   -2.15278e+04   -2.72966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51750e+04   -2.21090e+06    4.37837e+05   -1.77306e+06    3.24433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.08737e+02   -7.63532e+01    3.88815e-06


DD  step 47404999  vol min/aver 0.661  load imb.: force  4.9%  pme mesh/force 0.638
           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14805e+03    2.00434e+04    1.36396e+04    1.18235e+03   -3.34191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09347e+03    1.18914e+05    3.63542e+05   -2.15509e+04   -2.73279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49481e+04   -2.21217e+06    4.39023e+05   -1.77315e+06    3.24484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11003e+02   -2.09184e+02    1.59877e+01    3.80378e-06


DD  step 47409999  vol min/aver 0.641  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07099e+03    1.99743e+04    1.36754e+04    1.11918e+03   -3.25908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10495e+03    1.19739e+05    3.64294e+05   -2.15572e+04   -2.73221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52513e+04   -2.20980e+06    4.37280e+05   -1.77252e+06    3.24536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.09306e+02    6.44533e+01    3.87015e-06


DD  step 47414999  vol min/aver 0.652  load imb.: force  4.5%  pme mesh/force 0.614
           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17190e+03    2.02405e+04    1.37301e+04    1.21841e+03   -3.25689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95360e+03    1.18992e+05    3.61928e+05   -2.15385e+04   -2.73158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52501e+04   -2.21189e+06    4.37780e+05   -1.77411e+06    3.24588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.08943e+02   -5.46955e+01    3.76525e-06


DD  step 47419999  vol min/aver 0.674  load imb.: force  4.9%  pme mesh/force 0.647
           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16509e+03    2.01120e+04    1.35835e+04    1.26180e+03   -3.27736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16397e+03    1.19445e+05    3.63734e+05   -2.15754e+04   -2.73310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50007e+04   -2.21149e+06    4.39447e+05   -1.77204e+06    3.24639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11304e+02   -2.09659e+02    8.71575e+01    3.88725e-06


DD  step 47424999  vol min/aver 0.667  load imb.: force  4.4%  pme mesh/force 0.619
           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17447e+03    2.03687e+04    1.36529e+04    1.12501e+03   -3.27165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03330e+03    1.19011e+05    3.63569e+05   -2.15076e+04   -2.73002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51204e+04   -2.20875e+06    4.38050e+05   -1.77070e+06    3.24690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.08345e+02   -1.16348e+01    3.83321e-06


DD  step 47429999  vol min/aver 0.636  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84080e+03    2.00353e+04    1.36936e+04    1.16855e+03   -3.17315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98752e+03    1.19315e+05    3.64419e+05   -2.15684e+04   -2.73673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50258e+04   -2.21499e+06    4.35811e+05   -1.77918e+06    3.24739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08728e+02   -2.09524e+02    9.65945e+00    3.87236e-06


DD  step 47434999  vol min/aver 0.693  load imb.: force  4.6%  pme mesh/force 0.629
           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19051e+03    1.98625e+04    1.36663e+04    1.27870e+03   -3.29714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92861e+03    1.18996e+05    3.61633e+05   -2.15940e+04   -2.73118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50925e+04   -2.21242e+06    4.36389e+05   -1.77604e+06    3.24789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.10020e+02   -5.89187e+01    3.91037e-06


DD  step 47439999  vol min/aver 0.667  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20750e+03    2.00877e+04    1.37436e+04    1.22519e+03   -3.26528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03385e+03    1.18892e+05    3.64959e+05   -2.16256e+04   -2.73675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53493e+04   -2.21414e+06    4.39840e+05   -1.77430e+06    3.24842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11582e+02   -2.10635e+02    1.16540e+02    3.96401e-06


DD  step 47444999  vol min/aver 0.661  load imb.: force  4.6%  pme mesh/force 0.614
           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10237e+03    2.03275e+04    1.35385e+04    1.15840e+03   -3.25121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01174e+03    1.19113e+05    3.64129e+05   -2.15512e+04   -2.73258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50924e+04   -2.21091e+06    4.35594e+05   -1.77531e+06    3.24893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08575e+02   -2.09191e+02    5.78922e+01    3.87572e-06


DD  step 47449999  vol min/aver 0.656  load imb.: force  5.3%  pme mesh/force 0.625
           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22016e+03    2.03114e+04    1.36695e+04    1.15362e+03   -3.37706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92645e+03    1.18919e+05    3.65726e+05   -2.15722e+04   -2.73947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52392e+04   -2.21625e+06    4.36754e+05   -1.77950e+06    3.24945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09396e+02   -2.09597e+02    3.17972e+01    3.91193e-06


DD  step 47454999  vol min/aver 0.675  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25417e+03    1.99469e+04    1.37068e+04    1.23200e+03   -3.30184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95622e+03    1.18943e+05    3.59638e+05   -2.15769e+04   -2.72553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50567e+04   -2.20867e+06    4.37110e+05   -1.77156e+06    3.24994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.09689e+02   -8.26319e+01    3.97432e-06


DD  step 47459999  vol min/aver 0.645  load imb.: force  5.3%  pme mesh/force 0.618
           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.38529e+03    2.00438e+04    1.37162e+04    1.13948e+03   -3.19926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04581e+03    1.19061e+05    3.62467e+05   -2.15625e+04   -2.73146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52895e+04   -2.21108e+06    4.37952e+05   -1.77312e+06    3.25048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.09410e+02   -2.69045e+01    4.00561e-06


DD  step 47464999  vol min/aver 0.649  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00775e+03    2.00714e+04    1.38290e+04    1.16212e+03   -3.18630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07099e+03    1.18968e+05    3.62496e+05   -2.15670e+04   -2.73175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49535e+04   -2.21195e+06    4.38210e+05   -1.77374e+06    3.25095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.09495e+02    2.00996e+00    3.77408e-06


DD  step 47469999  vol min/aver 0.629  load imb.: force  4.7%  pme mesh/force 0.619
           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26489e+03    2.02479e+04    1.35746e+04    1.14577e+03   -3.30088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10647e+03    1.19427e+05    3.64161e+05   -2.15505e+04   -2.73526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52177e+04   -2.21296e+06    4.37363e+05   -1.77560e+06    3.25151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.09176e+02    3.76503e+01    4.01634e-06


DD  step 47474999  vol min/aver 0.615  load imb.: force  7.8%  pme mesh/force 0.660
           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09988e+03    2.02135e+04    1.35368e+04    1.20978e+03   -3.28255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17061e+03    1.19270e+05    3.63552e+05   -2.15820e+04   -2.73296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51698e+04   -2.21160e+06    4.40330e+05   -1.77127e+06    3.25198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11929e+02   -2.09787e+02    3.22369e+01    3.93430e-06


DD  step 47479999  vol min/aver 0.650  load imb.: force  5.0%  pme mesh/force 0.610
           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05763e+03    2.01892e+04    1.36761e+04    1.28099e+03   -3.27267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19280e+03    1.19197e+05    3.64919e+05   -2.15800e+04   -2.73389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50584e+04   -2.21117e+06    4.38190e+05   -1.77298e+06    3.25246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.09749e+02    1.53206e+02    3.85075e-06


DD  step 47484999  vol min/aver 0.647  load imb.: force  5.3%  pme mesh/force 0.619
           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00943e+03    2.01160e+04    1.36406e+04    1.16537e+03   -3.25774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17747e+03    1.19595e+05    3.64528e+05   -2.15324e+04   -2.73416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53244e+04   -2.21139e+06    4.37900e+05   -1.77349e+06    3.25302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.08826e+02    6.94900e+01    3.87727e-06


DD  step 47489999  vol min/aver 0.657  load imb.: force  4.4%  pme mesh/force 0.631
           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19626e+03    1.95372e+04    1.36549e+04    1.11999e+03   -3.19919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08966e+03    1.19533e+05    3.65285e+05   -2.15620e+04   -2.73787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53252e+04   -2.21489e+06    4.36479e+05   -1.77841e+06    3.25350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09201e+02   -2.09399e+02    1.11090e+01    3.83067e-06


DD  step 47494999  vol min/aver 0.639  load imb.: force  4.4%  pme mesh/force 0.635
           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12609e+03    2.04121e+04    1.34901e+04    1.17880e+03   -3.26602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06624e+03    1.18721e+05    3.62272e+05   -2.15607e+04   -2.73066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49834e+04   -2.21123e+06    4.37727e+05   -1.77351e+06    3.25399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.09375e+02   -5.07545e+01    3.88124e-06


DD  step 47499999  vol min/aver 0.638  load imb.: force  4.5%  pme mesh/force 0.633
           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03531e+03    1.98927e+04    1.37750e+04    1.14632e+03   -3.32988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14143e+03    1.18969e+05    3.61283e+05   -2.15847e+04   -2.73258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49963e+04   -2.21425e+06    4.37812e+05   -1.77644e+06    3.25450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.09841e+02   -9.66306e+01    3.88763e-06


DD  step 47504999  vol min/aver 0.676  load imb.: force  5.2%  pme mesh/force 0.627
           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17936e+03    2.01154e+04    1.34644e+04    1.11471e+03   -3.21984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08415e+03    1.19002e+05    3.63761e+05   -2.15400e+04   -2.73205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51452e+04   -2.21095e+06    4.36734e+05   -1.77421e+06    3.25504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.08974e+02    2.48758e+01    3.97327e-06


DD  step 47509999  vol min/aver 0.624  load imb.: force  4.6%  pme mesh/force 0.613
           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14438e+03    1.97133e+04    1.37511e+04    1.15737e+03   -3.29264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03256e+03    1.19391e+05    3.63567e+05   -2.15740e+04   -2.73418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50052e+04   -2.21328e+06    4.36773e+05   -1.77651e+06    3.25553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09410e+02   -2.09632e+02   -4.03177e+01    3.76927e-06


DD  step 47514999  vol min/aver 0.633  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03248e+03    1.99140e+04    1.34336e+04    1.16024e+03   -3.23888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13279e+03    1.19633e+05    3.63351e+05   -2.15707e+04   -2.73438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51309e+04   -2.21340e+06    4.36826e+05   -1.77658e+06    3.25605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.09568e+02    2.01533e+01    4.05816e-06


DD  step 47519999  vol min/aver 0.653  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08179e+03    2.00599e+04    1.36005e+04    1.17526e+03   -3.17542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29323e+03    1.18857e+05    3.62251e+05   -2.15707e+04   -2.73513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51874e+04   -2.21537e+06    4.37320e+05   -1.77805e+06    3.25660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.09569e+02    1.54490e+01    3.74852e-06


DD  step 47524999  vol min/aver 0.653  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96176e+03    2.04240e+04    1.35388e+04    1.04424e+03   -3.22837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04946e+03    1.18930e+05    3.62823e+05   -2.15198e+04   -2.73229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50860e+04   -2.21218e+06    4.36839e+05   -1.77534e+06    3.25705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.08582e+02   -1.88471e+01    3.85338e-06


DD  step 47529999  vol min/aver 0.636  load imb.: force  4.7%  pme mesh/force 0.619
           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90946e+03    2.00092e+04    1.36170e+04    1.08125e+03   -3.22645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03917e+03    1.19107e+05    3.64759e+05   -2.16188e+04   -2.73751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50424e+04   -2.21579e+06    4.38678e+05   -1.77711e+06    3.25759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.10503e+02    1.14046e+02    4.05444e-06


DD  step 47534999  vol min/aver 0.665  load imb.: force  4.1%  pme mesh/force 0.636
           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03100e+03    2.01927e+04    1.34370e+04    1.15971e+03   -3.16436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10553e+03    1.18849e+05    3.64063e+05   -2.15246e+04   -2.73415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51007e+04   -2.21290e+06    4.36268e+05   -1.77663e+06    3.25813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09052e+02   -2.08674e+02    2.63094e+01    3.90516e-06


DD  step 47539999  vol min/aver 0.676  load imb.: force  3.5%  pme mesh/force 0.624
           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04993e+03    2.01276e+04    1.36367e+04    1.19972e+03   -3.28960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09767e+03    1.19223e+05    3.60269e+05   -2.15805e+04   -2.72867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50880e+04   -2.21085e+06    4.39457e+05   -1.77140e+06    3.25860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11311e+02   -2.09758e+02   -3.02884e+01    3.86656e-06


DD  step 47544999  vol min/aver 0.677  load imb.: force  5.1%  pme mesh/force 0.637
           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02021e+03    2.00122e+04    1.34453e+04    1.20377e+03   -3.23598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98031e+03    1.19104e+05    3.66313e+05   -2.15216e+04   -2.73691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49740e+04   -2.21361e+06    4.35244e+05   -1.77837e+06    3.25916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08327e+02   -2.08616e+02    1.72099e+01    3.90427e-06


DD  step 47549999  vol min/aver 0.666  load imb.: force  4.8%  pme mesh/force 0.621
           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11361e+03    2.02548e+04    1.39199e+04    1.20885e+03   -3.23586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15434e+03    1.19428e+05    3.63082e+05   -2.15138e+04   -2.73094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52240e+04   -2.20931e+06    4.37301e+05   -1.77201e+06    3.25969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08466e+02    2.44294e+01    3.81713e-06


DD  step 47554999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.622
           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15656e+03    1.99122e+04    1.35981e+04    1.17444e+03   -3.07906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06208e+03    1.18831e+05    3.64973e+05   -2.15645e+04   -2.73813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52043e+04   -2.21586e+06    4.38348e+05   -1.77751e+06    3.26016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.09447e+02    1.38176e+01    3.87112e-06


DD  step 47559999  vol min/aver 0.686  load imb.: force  4.5%  pme mesh/force 0.606
           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03026e+03    2.02717e+04    1.36203e+04    1.18802e+03   -3.35629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91616e+03    1.19179e+05    3.65138e+05   -2.15665e+04   -2.73424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52754e+04   -2.21154e+06    4.35861e+05   -1.77568e+06    3.26070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08764e+02   -2.09487e+02    1.01791e+02    3.84263e-06


DD  step 47564999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.610
           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96489e+03    2.00431e+04    1.35357e+04    1.13729e+03   -3.26668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95999e+03    1.19585e+05    3.59359e+05   -2.15512e+04   -2.72981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49641e+04   -2.21308e+06    4.38341e+05   -1.77473e+06    3.26120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.09191e+02   -1.31212e+02    3.80540e-06


DD  step 47569999  vol min/aver 0.670  load imb.: force  4.5%  pme mesh/force 0.638
           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17205e+03    2.03020e+04    1.36651e+04    1.29585e+03   -3.30460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01453e+03    1.19064e+05    3.64405e+05   -2.15186e+04   -2.73343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50873e+04   -2.21125e+06    4.37843e+05   -1.77341e+06    3.26175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.08558e+02    1.32126e+01    3.78066e-06


DD  step 47574999  vol min/aver 0.660  load imb.: force  5.5%  pme mesh/force 0.624
           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.38525e+03    2.00601e+04    1.36884e+04    1.22742e+03   -3.27528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09187e+03    1.19052e+05    3.64074e+05   -2.15360e+04   -2.73459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52450e+04   -2.21257e+06    4.36994e+05   -1.77558e+06    3.26232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.08895e+02   -7.13220e+00    3.79808e-06


DD  step 47579999  vol min/aver 0.632  load imb.: force  5.8%  pme mesh/force 0.632
           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16595e+03    1.99084e+04    1.37232e+04    1.19108e+03   -3.32566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10096e+03    1.18896e+05    3.64993e+05   -2.15367e+04   -2.73538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50990e+04   -2.21316e+06    4.36913e+05   -1.77625e+06    3.26276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.08909e+02    5.98723e+01    3.73375e-06


DD  step 47584999  vol min/aver 0.672  load imb.: force  5.3%  pme mesh/force 0.617
           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04382e+03    1.97493e+04    1.37406e+04    1.16073e+03   -3.32704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21402e+03    1.18979e+05    3.63040e+05   -2.15823e+04   -2.73254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52726e+04   -2.21225e+06    4.37599e+05   -1.77465e+06    3.26327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.09793e+02    4.25606e+01    3.89963e-06


DD  step 47589999  vol min/aver 0.632  load imb.: force  5.1%  pme mesh/force 0.623
           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21071e+03    1.99115e+04    1.36509e+04    1.14417e+03   -3.28334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14875e+03    1.18994e+05    3.60877e+05   -2.15131e+04   -2.72827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52121e+04   -2.20992e+06    4.36897e+05   -1.77302e+06    3.26379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.08451e+02   -8.75136e+01    3.92325e-06


DD  step 47594999  vol min/aver 0.647  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23794e+03    2.01379e+04    1.36707e+04    1.10584e+03   -3.25635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21471e+03    1.19011e+05    3.62823e+05   -2.15917e+04   -2.73091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49840e+04   -2.21057e+06    4.37300e+05   -1.77327e+06    3.26432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.09975e+02    6.03741e+01    3.96945e-06

Writing checkpoint, step 47598150 at Tue Jan 31 10:16:24 2023



DD  step 47599999  vol min/aver 0.673  load imb.: force  5.0%  pme mesh/force 0.615
           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03703e+03    2.01200e+04    1.34832e+04    1.18905e+03   -3.23848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29651e+03    1.19006e+05    3.62696e+05   -2.15692e+04   -2.73392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48831e+04   -2.21402e+06    4.37513e+05   -1.77650e+06    3.26485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.09539e+02   -9.39291e+00    3.82038e-06


DD  step 47604999  vol min/aver 0.666  load imb.: force  5.3%  pme mesh/force 0.624
           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09069e+03    2.00214e+04    1.34494e+04    1.12277e+03   -3.12924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05195e+03    1.18744e+05    3.60242e+05   -2.15222e+04   -2.72832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51506e+04   -2.21110e+06    4.37915e+05   -1.77319e+06    3.26530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.08628e+02   -1.11224e+02    3.95231e-06


DD  step 47609999  vol min/aver 0.649  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88817e+03    2.00024e+04    1.37755e+04    1.24476e+03   -3.25454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08048e+03    1.19182e+05    3.60930e+05   -2.15056e+04   -2.73043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52259e+04   -2.21187e+06    4.38405e+05   -1.77346e+06    3.26585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.08307e+02   -4.76101e+01    3.81723e-06


DD  step 47614999  vol min/aver 0.679  load imb.: force  5.3%  pme mesh/force 0.621
           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07526e+03    2.01077e+04    1.34772e+04    1.22844e+03   -3.19204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10356e+03    1.19128e+05    3.63934e+05   -2.15509e+04   -2.73330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52327e+04   -2.21176e+06    4.37727e+05   -1.77403e+06    3.26637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.09183e+02    4.65206e+01    3.79374e-06


DD  step 47619999  vol min/aver 0.640  load imb.: force  4.4%  pme mesh/force 0.637
           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28630e+03    2.00057e+04    1.35270e+04    1.13253e+03   -3.29845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01647e+03    1.18648e+05    3.61712e+05   -2.15129e+04   -2.72975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51685e+04   -2.21106e+06    4.38342e+05   -1.77272e+06    3.26688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08447e+02   -9.00354e+01    4.06301e-06


DD  step 47624999  vol min/aver 0.644  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07731e+03    1.99276e+04    1.34195e+04    1.09482e+03   -3.19174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01014e+03    1.19062e+05    3.60533e+05   -2.15521e+04   -2.72925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49781e+04   -2.21189e+06    4.36463e+05   -1.77543e+06    3.26740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.09207e+02   -7.09727e+01    3.74556e-06


DD  step 47629999  vol min/aver 0.668  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96858e+03    2.04274e+04    1.35582e+04    1.26022e+03   -3.21154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07971e+03    1.19066e+05    3.62045e+05   -2.15380e+04   -2.73160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52382e+04   -2.21171e+06    4.37509e+05   -1.77420e+06    3.26794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.08935e+02   -1.16508e+01    3.86981e-06


DD  step 47634999  vol min/aver 0.620  load imb.: force  4.7%  pme mesh/force 0.627
           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07403e+03    2.00399e+04    1.34262e+04    1.14963e+03   -3.21269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00317e+03    1.18974e+05    3.61708e+05   -2.15519e+04   -2.73211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50321e+04   -2.21347e+06    4.36461e+05   -1.77701e+06    3.26845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.09204e+02   -7.80565e+01    3.81161e-06


DD  step 47639999  vol min/aver 0.646  load imb.: force  4.6%  pme mesh/force 0.632
           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99336e+03    1.98818e+04    1.35176e+04    1.15638e+03   -3.17727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17547e+03    1.18882e+05    3.63147e+05   -2.15768e+04   -2.73263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50551e+04   -2.21258e+06    4.35447e+05   -1.77713e+06    3.26895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08470e+02   -2.09687e+02    6.56037e+01    3.97403e-06


DD  step 47644999  vol min/aver 0.649  load imb.: force  5.1%  pme mesh/force 0.622
           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11121e+03    2.03020e+04    1.35359e+04    1.09306e+03   -3.22327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06013e+03    1.18797e+05    3.63857e+05   -2.15750e+04   -2.73330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50171e+04   -2.21233e+06    4.39661e+05   -1.77267e+06    3.26948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11455e+02   -2.09652e+02    3.28748e+01    3.81420e-06


DD  step 47649999  vol min/aver 0.607  load imb.: force  5.0%  pme mesh/force 0.628
           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26100e+03    2.02040e+04    1.36413e+04    1.20167e+03   -3.24715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09416e+03    1.18317e+05    3.63869e+05   -2.15760e+04   -2.73077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50468e+04   -2.20996e+06    4.37616e+05   -1.77234e+06    3.27000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.09671e+02    1.64335e+01    3.88743e-06


DD  step 47654999  vol min/aver 0.637  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17476e+03    1.99903e+04    1.35779e+04    1.14984e+03   -3.22414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01632e+03    1.18958e+05    3.63647e+05   -2.16062e+04   -2.73435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50529e+04   -2.21361e+06    4.36865e+05   -1.77675e+06    3.27049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.10257e+02    4.47188e+01    3.90208e-06


DD  step 47659999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07359e+03    2.02025e+04    1.38142e+04    1.15805e+03   -3.19857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11664e+03    1.19192e+05    3.65095e+05   -2.15447e+04   -2.73503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51776e+04   -2.21194e+06    4.35161e+05   -1.77678e+06    3.27106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08268e+02   -2.09064e+02    8.66197e+01    4.06245e-06


DD  step 47664999  vol min/aver 0.612  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91123e+03    2.01467e+04    1.37914e+04    1.18241e+03   -3.20267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97237e+03    1.19285e+05    3.61478e+05   -2.15426e+04   -2.73074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52797e+04   -2.21144e+06    4.37496e+05   -1.77394e+06    3.27154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.09022e+02   -6.70549e+01    3.90771e-06


DD  step 47669999  vol min/aver 0.648  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15414e+03    2.00075e+04    1.35068e+04    1.17349e+03   -3.19741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99280e+03    1.19085e+05    3.61640e+05   -2.15997e+04   -2.73208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51038e+04   -2.21322e+06    4.37395e+05   -1.77582e+06    3.27207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.10131e+02   -7.09494e+01    4.10177e-06


DD  step 47674999  vol min/aver 0.628  load imb.: force  5.0%  pme mesh/force 0.621
           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17452e+03    2.01503e+04    1.36724e+04    1.11536e+03   -3.37195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10058e+03    1.19259e+05    3.64790e+05   -2.15556e+04   -2.73317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52505e+04   -2.21058e+06    4.35889e+05   -1.77469e+06    3.27258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08783e+02   -2.09275e+02    6.07897e+01    3.93389e-06


DD  step 47679999  vol min/aver 0.586  load imb.: force  5.2%  pme mesh/force 0.633
           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22290e+03    1.98859e+04    1.36479e+04    1.09050e+03   -3.23471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04430e+03    1.18639e+05    3.60280e+05   -2.15739e+04   -2.72895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50690e+04   -2.21188e+06    4.36118e+05   -1.77576e+06    3.27310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08946e+02   -2.09630e+02   -1.20743e+02    4.02022e-06


DD  step 47684999  vol min/aver 0.667  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94491e+03    2.04462e+04    1.34739e+04    1.19373e+03   -3.23882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96852e+03    1.18727e+05    3.65886e+05   -2.15905e+04   -2.73618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51714e+04   -2.21320e+06    4.37825e+05   -1.77537e+06    3.27361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.09952e+02    5.28580e+01    3.82216e-06


DD  step 47689999  vol min/aver 0.634  load imb.: force  5.0%  pme mesh/force 0.647
           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07251e+03    2.03287e+04    1.34408e+04    1.14366e+03   -3.31981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06232e+03    1.19366e+05    3.61667e+05   -2.15626e+04   -2.73271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51104e+04   -2.21340e+06    4.36023e+05   -1.77738e+06    3.27410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.09411e+02   -5.81516e+01    3.88311e-06


DD  step 47694999  vol min/aver 0.643  load imb.: force  5.3%  pme mesh/force 0.629
           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94338e+03    1.97163e+04    1.36276e+04    1.15862e+03   -3.29538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13254e+03    1.19521e+05    3.60795e+05   -2.15391e+04   -2.72908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49634e+04   -2.21106e+06    4.37624e+05   -1.77344e+06    3.27455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.08955e+02   -2.89419e+01    3.87689e-06


DD  step 47699999  vol min/aver 0.593  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20246e+03    2.04816e+04    1.34470e+04    1.14376e+03   -3.10245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04712e+03    1.19337e+05    3.63510e+05   -2.15423e+04   -2.73096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50860e+04   -2.20935e+06    4.38303e+05   -1.77105e+06    3.27517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.09017e+02    2.45345e+01    3.92220e-06


DD  step 47704999  vol min/aver 0.634  load imb.: force  4.7%  pme mesh/force 0.633
           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10118e+03    2.03254e+04    1.36212e+04    1.17483e+03   -3.21579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98548e+03    1.18670e+05    3.63917e+05   -2.15570e+04   -2.73466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50954e+04   -2.21354e+06    4.37642e+05   -1.77590e+06    3.27563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.09303e+02   -1.82718e+01    3.90979e-06


DD  step 47709999  vol min/aver 0.591  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96563e+03    2.00567e+04    1.35383e+04    1.23701e+03   -3.17921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05105e+03    1.18894e+05    3.65189e+05   -2.15607e+04   -2.73543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49646e+04   -2.21327e+06    4.36909e+05   -1.77636e+06    3.27613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.09375e+02    3.28974e+01    3.84761e-06


DD  step 47714999  vol min/aver 0.597  load imb.: force  4.9%  pme mesh/force 0.636
           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11036e+03    2.00633e+04    1.35095e+04    1.19689e+03   -3.06995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04739e+03    1.19215e+05    3.63992e+05   -2.16210e+04   -2.73642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51279e+04   -2.21484e+06    4.37362e+05   -1.77748e+06    3.27665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.10545e+02    2.99736e+01    3.93335e-06


DD  step 47719999  vol min/aver 0.611  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24805e+03    1.98893e+04    1.34548e+04    1.20309e+03   -3.18999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02991e+03    1.18942e+05    3.62214e+05   -2.16101e+04   -2.73381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51075e+04   -2.21452e+06    4.38067e+05   -1.77646e+06    3.27715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.10333e+02   -1.86603e+01    4.02557e-06


DD  step 47724999  vol min/aver 0.620  load imb.: force  7.0%  pme mesh/force 0.653
           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16606e+03    2.03418e+04    1.36176e+04    1.26325e+03   -3.22500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02102e+03    1.19571e+05    3.63568e+05   -2.16011e+04   -2.73456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51570e+04   -2.21268e+06    4.37948e+05   -1.77473e+06    3.27768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.10158e+02    7.51698e+01    4.05973e-06


DD  step 47729999  vol min/aver 0.652  load imb.: force  4.7%  pme mesh/force 0.622
           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.39806e+03    1.96761e+04    1.36513e+04    1.18883e+03   -3.27707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99429e+03    1.19725e+05    3.62920e+05   -2.16166e+04   -2.73346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52408e+04   -2.21256e+06    4.37643e+05   -1.77492e+06    3.27819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.10461e+02   -1.82219e+00    3.85285e-06


DD  step 47734999  vol min/aver 0.634  load imb.: force  5.0%  pme mesh/force 0.631
           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09000e+03    2.02481e+04    1.35250e+04    1.10385e+03   -3.13952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11194e+03    1.19185e+05    3.60859e+05   -2.16308e+04   -2.72938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50724e+04   -2.21096e+06    4.39557e+05   -1.77140e+06    3.27869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11382e+02   -2.10736e+02   -1.71548e+01    3.95043e-06


DD  step 47739999  vol min/aver 0.646  load imb.: force  5.4%  pme mesh/force 0.646
           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15457e+03    1.97140e+04    1.34643e+04    1.18089e+03   -3.28126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13639e+03    1.19185e+05    3.65096e+05   -2.15764e+04   -2.73570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49526e+04   -2.21367e+06    4.37950e+05   -1.77572e+06    3.27919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.09679e+02    7.98932e+01    3.97254e-06


DD  step 47744999  vol min/aver 0.628  load imb.: force  4.8%  pme mesh/force 0.621
           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91588e+03    2.03808e+04    1.35657e+04    1.17312e+03   -3.14201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14568e+03    1.19117e+05    3.62477e+05   -2.15135e+04   -2.73102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51860e+04   -2.21071e+06    4.39958e+05   -1.77075e+06    3.27972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.08459e+02    2.89541e+01    3.99672e-06


DD  step 47749999  vol min/aver 0.611  load imb.: force  5.7%  pme mesh/force 0.633
           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82191e+03    2.01115e+04    1.35710e+04    1.22722e+03   -3.16263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15228e+03    1.19301e+05    3.59334e+05   -2.14854e+04   -2.72460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52061e+04   -2.20752e+06    4.36881e+05   -1.77064e+06    3.28021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.07915e+02   -8.59832e+01    4.06193e-06


DD  step 47754999  vol min/aver 0.640  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22307e+03    2.01736e+04    1.35265e+04    1.16505e+03   -3.22625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05073e+03    1.18800e+05    3.66359e+05   -2.15849e+04   -2.73700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51353e+04   -2.21338e+06    4.37717e+05   -1.77566e+06    3.28077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.09844e+02    1.32464e+02    3.92254e-06


DD  step 47759999  vol min/aver 0.650  load imb.: force  5.0%  pme mesh/force 0.627
           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24210e+03    2.00628e+04    1.34986e+04    1.19689e+03   -3.24623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92294e+03    1.19078e+05    3.64908e+05   -2.15498e+04   -2.73440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52140e+04   -2.21207e+06    4.38814e+05   -1.77325e+06    3.28131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.09163e+02    3.99045e+01    3.91164e-06


DD  step 47764999  vol min/aver 0.679  load imb.: force  4.9%  pme mesh/force 0.619
           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.44065e+03    2.03820e+04    1.35655e+04    1.17670e+03   -3.17223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03761e+03    1.18799e+05    3.62417e+05   -2.15903e+04   -2.73015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51702e+04   -2.20993e+06    4.39102e+05   -1.77083e+06    3.28180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11060e+02   -2.09949e+02   -9.17078e+00    4.01090e-06


DD  step 47769999  vol min/aver 0.658  load imb.: force  5.0%  pme mesh/force 0.635
           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26359e+03    1.98764e+04    1.34560e+04    1.15242e+03   -3.27886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14555e+03    1.19154e+05    3.61868e+05   -2.15521e+04   -2.73253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51677e+04   -2.21328e+06    4.39025e+05   -1.77425e+06    3.28228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11005e+02   -2.09207e+02   -4.62617e+01    4.14045e-06


DD  step 47774999  vol min/aver 0.678  load imb.: force  7.0%  pme mesh/force 0.652
           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07590e+03    2.00866e+04    1.34300e+04    1.16967e+03   -3.19921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08390e+03    1.19057e+05    3.63393e+05   -2.15428e+04   -2.73352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51105e+04   -2.21285e+06    4.37020e+05   -1.77583e+06    3.28281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.09028e+02    1.02954e+01    4.17114e-06


DD  step 47779999  vol min/aver 0.666  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93942e+03    1.99814e+04    1.36873e+04    1.19979e+03   -3.23717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20369e+03    1.19089e+05    3.66125e+05   -2.16047e+04   -2.73836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49794e+04   -2.21499e+06    4.37456e+05   -1.77754e+06    3.28332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.10229e+02    1.58264e+02    3.91838e-06


DD  step 47784999  vol min/aver 0.636  load imb.: force  5.3%  pme mesh/force 0.623
           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89269e+03    1.96766e+04    1.36173e+04    1.23170e+03   -3.13174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14269e+03    1.19369e+05    3.61746e+05   -2.15665e+04   -2.73187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48221e+04   -2.21307e+06    4.37221e+05   -1.77585e+06    3.28376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.09486e+02   -5.91140e+01    4.13139e-06


DD  step 47789999  vol min/aver 0.687  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06809e+03    1.99508e+04    1.35864e+04    1.17710e+03   -3.19980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06444e+03    1.19756e+05    3.62825e+05   -2.15123e+04   -2.73119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52206e+04   -2.21025e+06    4.37154e+05   -1.77310e+06    3.28431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.08435e+02   -2.38870e+01    3.87492e-06


DD  step 47794999  vol min/aver 0.692  load imb.: force  4.6%  pme mesh/force 0.626
           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28180e+03    2.02604e+04    1.34309e+04    1.12624e+03   -3.31676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00426e+03    1.18982e+05    3.64253e+05   -2.15690e+04   -2.73393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50367e+04   -2.21244e+06    4.37002e+05   -1.77544e+06    3.28487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.09535e+02    3.32547e+01    3.89068e-06


DD  step 47799999  vol min/aver 0.648  load imb.: force  7.2%  pme mesh/force 0.649
           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10807e+03    2.02099e+04    1.35915e+04    1.18679e+03   -3.35497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17065e+03    1.19541e+05    3.63732e+05   -2.15587e+04   -2.73167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54319e+04   -2.20961e+06    4.36622e+05   -1.77299e+06    3.28539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.09336e+02    3.58654e+01    3.99174e-06


DD  step 47804999  vol min/aver 0.660  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19344e+03    2.03029e+04    1.35450e+04    1.19058e+03   -3.25202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07798e+03    1.19253e+05    3.60628e+05   -2.15105e+04   -2.72783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51360e+04   -2.20926e+06    4.37856e+05   -1.77141e+06    3.28587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.08401e+02   -7.00712e+01    4.09155e-06


DD  step 47809999  vol min/aver 0.673  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20650e+03    2.03724e+04    1.34542e+04    1.15351e+03   -3.41320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00450e+03    1.19080e+05    3.63001e+05   -2.15739e+04   -2.73310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48697e+04   -2.21294e+06    4.38838e+05   -1.77411e+06    3.28638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.09631e+02   -9.77924e+00    3.90273e-06


DD  step 47814999  vol min/aver 0.662  load imb.: force  7.3%  pme mesh/force 0.666
           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13734e+03    2.03267e+04    1.34947e+04    1.18307e+03   -3.24788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08910e+03    1.18910e+05    3.59165e+05   -2.15599e+04   -2.72907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48857e+04   -2.21269e+06    4.37365e+05   -1.77533e+06    3.28696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.09359e+02   -1.06484e+02    3.96753e-06


DD  step 47819999  vol min/aver 0.638  load imb.: force  5.7%  pme mesh/force 0.633
           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25867e+03    2.01004e+04    1.35342e+04    1.20454e+03   -3.24006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02823e+03    1.19369e+05    3.61470e+05   -2.15442e+04   -2.73097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50799e+04   -2.21171e+06    4.38593e+05   -1.77311e+06    3.28742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.09055e+02   -9.31529e+01    3.92067e-06


DD  step 47824999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.627
           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15867e+03    2.02409e+04    1.35571e+04    1.16247e+03   -3.18101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09461e+03    1.18968e+05    3.65437e+05   -2.15533e+04   -2.73387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51570e+04   -2.21083e+06    4.38309e+05   -1.77252e+06    3.28795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.09231e+02    7.01797e+01    3.87567e-06


DD  step 47829999  vol min/aver 0.688  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23640e+03    2.02183e+04    1.35829e+04    1.19453e+03   -3.24260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22550e+03    1.18778e+05    3.60538e+05   -2.15399e+04   -2.72985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50625e+04   -2.21180e+06    4.36883e+05   -1.77492e+06    3.28846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.08971e+02   -7.66867e+01    3.98763e-06


DD  step 47834999  vol min/aver 0.696  load imb.: force  7.4%  pme mesh/force 0.642
           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08940e+03    2.02758e+04    1.34647e+04    1.18851e+03   -3.33265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03242e+03    1.18877e+05    3.64289e+05   -2.15537e+04   -2.73289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52963e+04   -2.21127e+06    4.39109e+05   -1.77216e+06    3.28896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11065e+02   -2.09238e+02    1.85387e+01    3.88119e-06


DD  step 47839999  vol min/aver 0.678  load imb.: force  5.1%  pme mesh/force 0.625
           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20598e+03    2.00458e+04    1.36575e+04    1.21930e+03   -3.26250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06807e+03    1.19277e+05    3.60989e+05   -2.15520e+04   -2.73166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53091e+04   -2.21270e+06    4.37948e+05   -1.77475e+06    3.28946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.09206e+02   -6.34656e+01    3.94955e-06


DD  step 47844999  vol min/aver 0.652  load imb.: force  5.3%  pme mesh/force 0.616
           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14400e+03    2.03063e+04    1.34583e+04    1.23216e+03   -3.26134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13542e+03    1.18678e+05    3.60800e+05   -2.15426e+04   -2.72909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51391e+04   -2.21100e+06    4.36456e+05   -1.77455e+06    3.28999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.09023e+02   -1.10590e+02    4.02538e-06


DD  step 47849999  vol min/aver 0.684  load imb.: force  5.6%  pme mesh/force 0.615
           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16103e+03    2.00950e+04    1.35348e+04    1.20384e+03   -3.26490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03566e+03    1.19374e+05    3.65086e+05   -2.15474e+04   -2.73275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52633e+04   -2.20980e+06    4.37557e+05   -1.77225e+06    3.29049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.09117e+02    8.29950e+01    3.97886e-06


DD  step 47854999  vol min/aver 0.696  load imb.: force  4.9%  pme mesh/force 0.620
           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04654e+03    1.99027e+04    1.35399e+04    1.12944e+03   -3.26684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99969e+03    1.19608e+05    3.61601e+05   -2.15613e+04   -2.73295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51957e+04   -2.21376e+06    4.34412e+05   -1.77934e+06    3.29106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07737e+02   -2.09386e+02   -6.70702e+01    3.82597e-06


DD  step 47859999  vol min/aver 0.659  load imb.: force  6.8%  pme mesh/force 0.640
           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17784e+03    2.01489e+04    1.35854e+04    1.20018e+03   -3.13878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08529e+03    1.18953e+05    3.61924e+05   -2.15630e+04   -2.73140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52600e+04   -2.21177e+06    4.38317e+05   -1.77345e+06    3.29157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.09418e+02    2.11568e+01    3.97387e-06


DD  step 47864999  vol min/aver 0.668  load imb.: force  5.2%  pme mesh/force 0.642
           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29235e+03    2.02319e+04    1.36033e+04    1.20902e+03   -3.34413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05584e+03    1.18985e+05    3.62383e+05   -2.15588e+04   -2.73133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51130e+04   -2.21136e+06    4.37835e+05   -1.77352e+06    3.29204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.09338e+02   -5.49322e+01    3.84671e-06


DD  step 47869999  vol min/aver 0.630  load imb.: force  4.6%  pme mesh/force 0.617
           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02829e+03    2.02353e+04    1.36267e+04    1.15903e+03   -3.27137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00431e+03    1.19179e+05    3.61808e+05   -2.15966e+04   -2.73395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52563e+04   -2.21452e+06    4.37453e+05   -1.77706e+06    3.29255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.10071e+02   -2.70911e+01    3.75565e-06


DD  step 47874999  vol min/aver 0.682  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31541e+03    2.04218e+04    1.34284e+04    1.21188e+03   -3.30004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01128e+03    1.18786e+05    3.62143e+05   -2.15450e+04   -2.73055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50942e+04   -2.21098e+06    4.38795e+05   -1.77219e+06    3.29307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10842e+02   -2.09070e+02   -8.16397e+01    3.98989e-06


DD  step 47879999  vol min/aver 0.677  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95959e+03    2.03057e+04    1.34930e+04    1.19867e+03   -3.21133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05253e+03    1.19221e+05    3.62402e+05   -2.15457e+04   -2.73241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51238e+04   -2.21241e+06    4.39171e+05   -1.77324e+06    3.29359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.09083e+02   -7.21112e+00    3.95089e-06


DD  step 47884999  vol min/aver 0.688  load imb.: force  5.3%  pme mesh/force 0.645
           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13597e+03    1.98363e+04    1.37240e+04    1.12474e+03   -3.14439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88223e+03    1.19109e+05    3.63103e+05   -2.15553e+04   -2.73351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52531e+04   -2.21305e+06    4.35619e+05   -1.77743e+06    3.29406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08592e+02   -2.09268e+02   -3.85193e+01    3.98220e-06


DD  step 47889999  vol min/aver 0.674  load imb.: force  4.7%  pme mesh/force 0.620
           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06860e+03    1.98830e+04    1.35250e+04    1.26796e+03   -3.20136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01593e+03    1.19447e+05    3.63394e+05   -2.15306e+04   -2.73423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51104e+04   -2.21325e+06    4.39363e+05   -1.77389e+06    3.29463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.08792e+02   -2.92904e+01    3.96900e-06


DD  step 47894999  vol min/aver 0.659  load imb.: force  4.6%  pme mesh/force 0.631
           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15394e+03    2.03881e+04    1.35242e+04    1.21698e+03   -3.13028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10085e+03    1.19623e+05    3.64456e+05   -2.15358e+04   -2.73427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52413e+04   -2.21123e+06    4.38124e+05   -1.77310e+06    3.29517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.08891e+02    2.65506e+01    3.97152e-06


DD  step 47899999  vol min/aver 0.670  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22570e+03    1.99245e+04    1.36271e+04    1.16059e+03   -3.20915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99855e+03    1.19326e+05    3.62047e+05   -2.15361e+04   -2.73122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50041e+04   -2.21165e+06    4.36646e+05   -1.77501e+06    3.29563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.08897e+02   -5.29335e+01    3.91530e-06


DD  step 47904999  vol min/aver 0.664  load imb.: force  7.1%  pme mesh/force 0.659
           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10601e+03    2.00087e+04    1.36007e+04    1.20395e+03   -3.13502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23353e+03    1.18944e+05    3.63239e+05   -2.15690e+04   -2.73639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49548e+04   -2.21580e+06    4.35750e+05   -1.78005e+06    3.29617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08685e+02   -2.09535e+02   -4.43109e+01    3.87256e-06


DD  step 47909999  vol min/aver 0.655  load imb.: force  6.9%  pme mesh/force 0.632
           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15306e+03    1.99727e+04    1.34519e+04    1.09796e+03   -3.25455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13141e+03    1.18949e+05    3.64178e+05   -2.15775e+04   -2.73443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50129e+04   -2.21332e+06    4.38281e+05   -1.77503e+06    3.29663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.09700e+02    2.02077e+00    3.81511e-06


DD  step 47914999  vol min/aver 0.665  load imb.: force  5.8%  pme mesh/force 0.627
           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06001e+03    1.97435e+04    1.35239e+04    1.17343e+03   -3.18119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12270e+03    1.19364e+05    3.62847e+05   -2.15577e+04   -2.73039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50539e+04   -2.21024e+06    4.38535e+05   -1.77171e+06    3.29714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.09316e+02    9.09532e+00    4.03042e-06


DD  step 47919999  vol min/aver 0.669  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30196e+03    1.98050e+04    1.34053e+04    1.17102e+03   -3.07053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98810e+03    1.19292e+05    3.62496e+05   -2.15943e+04   -2.73215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51510e+04   -2.21220e+06    4.38789e+05   -1.77341e+06    3.29764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.10027e+02   -1.28950e+01    3.89024e-06


DD  step 47924999  vol min/aver 0.667  load imb.: force  4.9%  pme mesh/force 0.641
           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11440e+03    2.02519e+04    1.34465e+04    1.10924e+03   -3.14005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03376e+03    1.19140e+05    3.64275e+05   -2.15783e+04   -2.73557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52032e+04   -2.21371e+06    4.36650e+05   -1.77706e+06    3.29818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.09716e+02    6.96390e+01    3.87719e-06


DD  step 47929999  vol min/aver 0.646  load imb.: force  5.9%  pme mesh/force 0.642
           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12251e+03    2.00933e+04    1.34957e+04    1.20792e+03   -3.17997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97789e+03    1.19143e+05    3.64370e+05   -2.15078e+04   -2.73401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50132e+04   -2.21227e+06    4.38421e+05   -1.77385e+06    3.29866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.08349e+02   -3.31967e+01    3.99839e-06


DD  step 47934999  vol min/aver 0.639  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82727e+03    1.98658e+04    1.36368e+04    1.22667e+03   -3.11723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.25730e+03    1.19487e+05    3.63314e+05   -2.15705e+04   -2.73345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49858e+04   -2.21254e+06    4.35942e+05   -1.77660e+06    3.29916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08821e+02   -2.09564e+02    3.67717e+01    4.03426e-06


DD  step 47939999  vol min/aver 0.629  load imb.: force  3.8%  pme mesh/force 0.624
           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08823e+03    2.00309e+04    1.36661e+04    1.18519e+03   -3.16099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17843e+03    1.19320e+05    3.61434e+05   -2.15360e+04   -2.72828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52023e+04   -2.20888e+06    4.36961e+05   -1.77192e+06    3.29967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.08896e+02   -4.70486e+00    4.10033e-06


DD  step 47944999  vol min/aver 0.656  load imb.: force  5.2%  pme mesh/force 0.631
           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00963e+03    2.02486e+04    1.35786e+04    1.17860e+03   -3.15773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96163e+03    1.19145e+05    3.61771e+05   -2.15473e+04   -2.72962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50875e+04   -2.21034e+06    4.37931e+05   -1.77241e+06    3.30019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.09114e+02   -2.72577e+01    4.02143e-06


DD  step 47949999  vol min/aver 0.670  load imb.: force  5.2%  pme mesh/force 0.608
           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09114e+03    1.94516e+04    1.34395e+04    1.12370e+03   -3.25119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07524e+03    1.19474e+05    3.60224e+05   -2.15387e+04   -2.72778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54259e+04   -2.21026e+06    4.36491e+05   -1.77377e+06    3.30067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.08948e+02   -1.35584e+02    3.94980e-06


DD  step 47954999  vol min/aver 0.651  load imb.: force  4.6%  pme mesh/force 0.612
           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86654e+03    1.98091e+04    1.36658e+04    1.09577e+03   -3.20814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12669e+03    1.19215e+05    3.63846e+05   -2.16031e+04   -2.73572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50660e+04   -2.21484e+06    4.37468e+05   -1.77737e+06    3.30116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.10197e+02    7.00314e+01    3.94428e-06


DD  step 47959999  vol min/aver 0.684  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24407e+03    1.99768e+04    1.37350e+04    1.16686e+03   -3.27976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04172e+03    1.19439e+05    3.63157e+05   -2.15372e+04   -2.73354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51629e+04   -2.21243e+06    4.36380e+05   -1.77605e+06    3.30173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.08918e+02   -1.92856e+01    3.72269e-06


DD  step 47964999  vol min/aver 0.661  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75920e+03    1.99728e+04    1.36374e+04    1.18312e+03   -3.25453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15095e+03    1.19673e+05    3.64983e+05   -2.16017e+04   -2.73831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51356e+04   -2.21567e+06    4.38338e+05   -1.77733e+06    3.30219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.10170e+02    1.19553e+02    3.97971e-06


DD  step 47969999  vol min/aver 0.622  load imb.: force  5.0%  pme mesh/force 0.618
           Step           Time
       47970000    95940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16285e+03    2.02666e+04    1.38285e+04    1.16644e+03   -3.24441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01358e+03    1.19200e+05    3.59932e+05   -2.15369e+04   -2.72695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50553e+04   -2.20911e+06    4.38191e+05   -1.77092e+06    3.30276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.08912e+02   -8.10691e+01    4.00468e-06


DD  step 47974999  vol min/aver 0.649  load imb.: force  7.2%  pme mesh/force 0.648
           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15255e+03    2.00854e+04    1.34830e+04    1.17658e+03   -3.18773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15363e+03    1.19367e+05    3.62168e+05   -2.15948e+04   -2.73077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51308e+04   -2.21084e+06    4.39691e+05   -1.77115e+06    3.30323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11477e+02   -2.10037e+02   -9.02063e+00    4.06855e-06


DD  step 47979999  vol min/aver 0.663  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16996e+03    1.98914e+04    1.34580e+04    1.13043e+03   -3.24409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04196e+03    1.19269e+05    3.62051e+05   -2.15718e+04   -2.73490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51563e+04   -2.21555e+06    4.37564e+05   -1.77799e+06    3.30375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.09590e+02   -1.44041e+01    3.90009e-06


DD  step 47984999  vol min/aver 0.685  load imb.: force  4.9%  pme mesh/force 0.604
           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99516e+03    1.98263e+04    1.36038e+04    1.23101e+03   -3.22223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22254e+03    1.18994e+05    3.62802e+05   -2.15745e+04   -2.73322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52751e+04   -2.21307e+06    4.38855e+05   -1.77421e+06    3.30427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.09642e+02   -3.00787e+00    3.92283e-06


DD  step 47989999  vol min/aver 0.639  load imb.: force  4.4%  pme mesh/force 0.630
           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20558e+03    2.03804e+04    1.34725e+04    1.10145e+03   -3.19953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12898e+03    1.19194e+05    3.63900e+05   -2.15522e+04   -2.73082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51618e+04   -2.20903e+06    4.39226e+05   -1.76980e+06    3.30482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11147e+02   -2.09210e+02    7.51440e+01    4.07560e-06


DD  step 47994999  vol min/aver 0.592  load imb.: force  5.5%  pme mesh/force 0.619
           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13912e+03    1.98684e+04    1.35878e+04    1.08335e+03   -3.35013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12375e+03    1.19552e+05    3.63455e+05   -2.15434e+04   -2.73329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52634e+04   -2.21211e+06    4.38297e+05   -1.77381e+06    3.30531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.09039e+02    1.93129e+01    3.96470e-06


DD  step 47999999  vol min/aver 0.620  load imb.: force  4.9%  pme mesh/force 0.611
           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21865e+03    2.02588e+04    1.33764e+04    1.13646e+03   -3.37975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10724e+03    1.19187e+05    3.61474e+05   -2.15537e+04   -2.73142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50036e+04   -2.21260e+06    4.38528e+05   -1.77407e+06    3.30581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.09238e+02   -2.80576e+01    4.03150e-06


DD  step 48004999  vol min/aver 0.623  load imb.: force  5.4%  pme mesh/force 0.627
           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03083e+03    1.99102e+04    1.35672e+04    1.14788e+03   -3.28931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08495e+03    1.19133e+05    3.58362e+05   -2.15196e+04   -2.72718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51066e+04   -2.21164e+06    4.36758e+05   -1.77488e+06    3.30634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.08577e+02   -1.28149e+02    3.95707e-06


DD  step 48009999  vol min/aver 0.664  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12855e+03    2.02214e+04    1.36308e+04    1.18600e+03   -3.29136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20530e+03    1.19370e+05    3.64590e+05   -2.15858e+04   -2.73337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51979e+04   -2.21072e+06    4.39772e+05   -1.77094e+06    3.30682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11534e+02   -2.09861e+02    1.39848e+02    3.83855e-06


DD  step 48014999  vol min/aver 0.602  load imb.: force  5.1%  pme mesh/force 0.642
           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07381e+03    2.04489e+04    1.37642e+04    1.27501e+03   -3.24124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06762e+03    1.18975e+05    3.62343e+05   -2.15657e+04   -2.73210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49911e+04   -2.21197e+06    4.36496e+05   -1.77548e+06    3.30735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.09470e+02   -3.16163e+01    3.88458e-06


DD  step 48019999  vol min/aver 0.608  load imb.: force  5.3%  pme mesh/force 0.613
           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26920e+03    1.98082e+04    1.36314e+04    1.22781e+03   -3.25232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01540e+03    1.19034e+05    3.61446e+05   -2.15874e+04   -2.73128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53473e+04   -2.21234e+06    4.37091e+05   -1.77525e+06    3.30784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.09892e+02   -5.65651e+01    3.80929e-06

Writing checkpoint, step 48020650 at Tue Jan 31 10:31:24 2023



DD  step 48024999  vol min/aver 0.588  load imb.: force  7.6%  pme mesh/force 0.643
           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03420e+03    2.02386e+04    1.36323e+04    1.18231e+03   -3.31493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99771e+03    1.18965e+05    3.62853e+05   -2.15836e+04   -2.73571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51377e+04   -2.21557e+06    4.35424e+05   -1.78014e+06    3.30833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08454e+02   -2.09819e+02   -1.43119e+01    3.78564e-06


DD  step 48029999  vol min/aver 0.660  load imb.: force  4.8%  pme mesh/force 0.626
           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32533e+03    2.01373e+04    1.36295e+04    1.17015e+03   -3.29256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07106e+03    1.19114e+05    3.62534e+05   -2.15277e+04   -2.73198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52873e+04   -2.21153e+06    4.38868e+05   -1.77267e+06    3.30885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10894e+02   -2.08735e+02   -6.02129e+01    4.05729e-06


DD  step 48034999  vol min/aver 0.659  load imb.: force  5.0%  pme mesh/force 0.644
           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94609e+03    1.98108e+04    1.34354e+04    1.20147e+03   -3.23232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02400e+03    1.19339e+05    3.63179e+05   -2.15670e+04   -2.73348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51755e+04   -2.21316e+06    4.37579e+05   -1.77559e+06    3.30932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.09497e+02    2.94136e+01    4.02623e-06


DD  step 48039999  vol min/aver 0.672  load imb.: force  4.2%  pme mesh/force 0.630
           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20986e+03    1.99166e+04    1.35236e+04    1.24458e+03   -3.21661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16357e+03    1.19328e+05    3.63288e+05   -2.15435e+04   -2.73613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50795e+04   -2.21513e+06    4.38537e+05   -1.77660e+06    3.30985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.09041e+02   -5.27958e+01    3.97487e-06


DD  step 48044999  vol min/aver 0.673  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31533e+03    1.98438e+04    1.36769e+04    1.19409e+03   -3.19436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99111e+03    1.19340e+05    3.61954e+05   -2.15729e+04   -2.72919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51747e+04   -2.20947e+06    4.36203e+05   -1.77327e+06    3.31037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09006e+02   -2.09612e+02   -1.64389e+01    3.79892e-06


DD  step 48049999  vol min/aver 0.625  load imb.: force  5.1%  pme mesh/force 0.633
           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11314e+03    2.01908e+04    1.35445e+04    1.13109e+03   -3.29172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10998e+03    1.19794e+05    3.61931e+05   -2.15569e+04   -2.72901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49803e+04   -2.20906e+06    4.38936e+05   -1.77013e+06    3.31085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10942e+02   -2.09300e+02   -8.08145e+00    4.16062e-06


DD  step 48054999  vol min/aver 0.644  load imb.: force  5.7%  pme mesh/force 0.641
           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23348e+03    2.03577e+04    1.36412e+04    1.23693e+03   -3.30497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04736e+03    1.19499e+05    3.61655e+05   -2.15571e+04   -2.73061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52319e+04   -2.21057e+06    4.39750e+05   -1.77082e+06    3.31138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11519e+02   -2.09305e+02   -4.90567e+01    3.84568e-06


DD  step 48059999  vol min/aver 0.651  load imb.: force  5.4%  pme mesh/force 0.632
           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22110e+03    2.00960e+04    1.36572e+04    1.17166e+03   -3.23267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08849e+03    1.19249e+05    3.62448e+05   -2.15959e+04   -2.73412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48451e+04   -2.21417e+06    4.36249e+05   -1.77792e+06    3.31194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09038e+02   -2.10058e+02    1.71499e+01    3.97956e-06


DD  step 48064999  vol min/aver 0.639  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32440e+03    2.00363e+04    1.34531e+04    1.17209e+03   -3.27563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96116e+03    1.19535e+05    3.60483e+05   -2.15825e+04   -2.72922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49734e+04   -2.21114e+06    4.39184e+05   -1.77195e+06    3.31239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11117e+02   -2.09797e+02   -9.61919e+01    4.00865e-06


DD  step 48069999  vol min/aver 0.638  load imb.: force  5.1%  pme mesh/force 0.622
           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26724e+03    2.06035e+04    1.35648e+04    1.24010e+03   -3.30786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19534e+03    1.19205e+05    3.62717e+05   -2.15398e+04   -2.73126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51970e+04   -2.21012e+06    4.38725e+05   -1.77139e+06    3.31292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10792e+02   -2.08969e+02    3.44925e+01    4.00603e-06


DD  step 48074999  vol min/aver 0.659  load imb.: force  5.2%  pme mesh/force 0.626
           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30788e+03    1.99008e+04    1.36466e+04    1.21052e+03   -3.26048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17176e+03    1.19512e+05    3.61653e+05   -2.15480e+04   -2.73026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49857e+04   -2.21068e+06    4.35973e+05   -1.77470e+06    3.31347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08843e+02   -2.09127e+02   -7.85082e+01    4.01477e-06


DD  step 48079999  vol min/aver 0.661  load imb.: force  7.0%  pme mesh/force 0.655
           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94129e+03    2.01288e+04    1.36742e+04    1.10673e+03   -3.26622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12251e+03    1.19679e+05    3.63699e+05   -2.15663e+04   -2.73208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50506e+04   -2.21051e+06    4.37474e+05   -1.77303e+06    3.31397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.09483e+02    6.78380e+01    3.88920e-06


DD  step 48084999  vol min/aver 0.648  load imb.: force  3.6%  pme mesh/force 0.621
           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03639e+03    1.98537e+04    1.37767e+04    1.22908e+03   -3.20239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01650e+03    1.19995e+05    3.62095e+05   -2.14993e+04   -2.72988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51968e+04   -2.20938e+06    4.38116e+05   -1.77127e+06    3.31442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.08185e+02   -7.37589e+01    3.90979e-06


DD  step 48089999  vol min/aver 0.632  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05375e+03    2.01196e+04    1.35928e+04    1.21682e+03   -3.12626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14030e+03    1.19610e+05    3.59157e+05   -2.15154e+04   -2.72570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52379e+04   -2.20821e+06    4.38135e+05   -1.77008e+06    3.31495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.08496e+02   -9.53936e+01    3.95536e-06


DD  step 48094999  vol min/aver 0.641  load imb.: force  4.8%  pme mesh/force 0.628
           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17829e+03    1.98043e+04    1.38528e+04    1.20947e+03   -3.32925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02134e+03    1.19433e+05    3.59256e+05   -2.15288e+04   -2.72754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51043e+04   -2.21054e+06    4.37342e+05   -1.77320e+06    3.31549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.08755e+02   -1.70503e+02    4.09678e-06


DD  step 48099999  vol min/aver 0.673  load imb.: force  5.4%  pme mesh/force 0.629
           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12849e+03    1.94770e+04    1.37884e+04    1.20560e+03   -3.32365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15128e+03    1.19620e+05    3.61781e+05   -2.15780e+04   -2.73393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52966e+04   -2.21438e+06    4.37273e+05   -1.77711e+06    3.31600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.09709e+02   -5.07615e+01    3.83769e-06


DD  step 48104999  vol min/aver 0.621  load imb.: force  5.8%  pme mesh/force 0.630
           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17923e+03    2.00222e+04    1.34598e+04    1.12325e+03   -3.25800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14130e+03    1.19952e+05    3.62020e+05   -2.15978e+04   -2.73254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52222e+04   -2.21228e+06    4.37162e+05   -1.77512e+06    3.31655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.10094e+02    1.75625e+01    3.85300e-06


DD  step 48109999  vol min/aver 0.650  load imb.: force  5.2%  pme mesh/force 0.628
           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01569e+03    2.00679e+04    1.36323e+04    1.19300e+03   -3.23496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10130e+03    1.19808e+05    3.64004e+05   -2.15646e+04   -2.73475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50396e+04   -2.21269e+06    4.35124e+05   -1.77756e+06    3.31707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08241e+02   -2.09449e+02    3.49192e+01    3.87199e-06


DD  step 48114999  vol min/aver 0.685  load imb.: force  5.2%  pme mesh/force 0.629
           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11291e+03    1.99790e+04    1.37684e+04    1.12536e+03   -3.23516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17505e+03    1.19533e+05    3.62136e+05   -2.15949e+04   -2.72908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51071e+04   -2.20897e+06    4.38630e+05   -1.77034e+06    3.31750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.10038e+02    2.50684e+01    4.08996e-06


DD  step 48119999  vol min/aver 0.659  load imb.: force  4.8%  pme mesh/force 0.634
           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00706e+03    1.95047e+04    1.35305e+04    1.25528e+03   -3.25032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08629e+03    1.20058e+05    3.63196e+05   -2.15472e+04   -2.73282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50360e+04   -2.21194e+06    4.38070e+05   -1.77387e+06    3.31803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.09113e+02    2.70614e+01    4.06462e-06


DD  step 48124999  vol min/aver 0.658  load imb.: force  5.1%  pme mesh/force 0.624
           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15618e+03    1.95540e+04    1.36100e+04    1.26565e+03   -3.28917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03410e+03    1.19597e+05    3.62104e+05   -2.15268e+04   -2.73291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51821e+04   -2.21322e+06    4.38407e+05   -1.77481e+06    3.31853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10567e+02   -2.08717e+02   -1.28357e+02    4.09076e-06


DD  step 48129999  vol min/aver 0.649  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91920e+03    2.01665e+04    1.35796e+04    1.21607e+03   -3.20835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10371e+03    1.19502e+05    3.64086e+05   -2.16341e+04   -2.73484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49846e+04   -2.21312e+06    4.36554e+05   -1.77657e+06    3.31904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09254e+02   -2.10801e+02    1.13656e+02    3.97365e-06


DD  step 48134999  vol min/aver 0.668  load imb.: force  5.1%  pme mesh/force 0.639
           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17730e+03    1.98193e+04    1.35717e+04    1.17316e+03   -3.33079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21936e+03    1.19522e+05    3.65082e+05   -2.16327e+04   -2.73753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50597e+04   -2.21487e+06    4.37150e+05   -1.77772e+06    3.31958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.10773e+02    9.56409e+01    3.98770e-06


DD  step 48139999  vol min/aver 0.644  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11272e+03    2.00858e+04    1.36249e+04    1.15316e+03   -3.27694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16586e+03    1.19512e+05    3.64286e+05   -2.15560e+04   -2.73361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50258e+04   -2.21148e+06    4.38376e+05   -1.77310e+06    3.32009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.09282e+02    5.60658e+01    3.92040e-06


DD  step 48144999  vol min/aver 0.634  load imb.: force  4.9%  pme mesh/force 0.648
           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14583e+03    2.01536e+04    1.35733e+04    1.23878e+03   -3.30509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06890e+03    1.19775e+05    3.61440e+05   -2.15660e+04   -2.73274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51127e+04   -2.21310e+06    4.37960e+05   -1.77514e+06    3.32060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.09478e+02   -7.54027e+01    3.96387e-06


DD  step 48149999  vol min/aver 0.632  load imb.: force  5.1%  pme mesh/force 0.618
           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15594e+03    2.02676e+04    1.36225e+04    1.18054e+03   -3.27136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05599e+03    1.19925e+05    3.61218e+05   -2.15142e+04   -2.72760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52855e+04   -2.20768e+06    4.37567e+05   -1.77011e+06    3.32114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.08473e+02    4.71033e+00    4.04480e-06


DD  step 48154999  vol min/aver 0.626  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17366e+03    2.02255e+04    1.36537e+04    1.20815e+03   -3.28347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06197e+03    1.19211e+05    3.59089e+05   -2.15867e+04   -2.72900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49975e+04   -2.21225e+06    4.38506e+05   -1.77374e+06    3.32157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.09878e+02   -9.37282e+01    4.00901e-06


DD  step 48159999  vol min/aver 0.642  load imb.: force  6.2%  pme mesh/force 0.656
           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04076e+03    2.01306e+04    1.37404e+04    1.14290e+03   -3.24941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06332e+03    1.19846e+05    3.63102e+05   -2.15363e+04   -2.73089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51949e+04   -2.20941e+06    4.38786e+05   -1.77063e+06    3.32212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.08901e+02   -3.23294e+00    4.00229e-06


DD  step 48164999  vol min/aver 0.646  load imb.: force  4.3%  pme mesh/force 0.627
           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11240e+03    2.00810e+04    1.35929e+04    1.10524e+03   -3.21203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18785e+03    1.19590e+05    3.61955e+05   -2.15607e+04   -2.73134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53139e+04   -2.21117e+06    4.38522e+05   -1.77265e+06    3.32263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.09375e+02   -1.61300e+01    4.06017e-06


DD  step 48169999  vol min/aver 0.650  load imb.: force  5.6%  pme mesh/force 0.632
           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86148e+03    1.97120e+04    1.35611e+04    1.17529e+03   -3.36759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15459e+03    1.19873e+05    3.62664e+05   -2.15553e+04   -2.73422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52675e+04   -2.21388e+06    4.36381e+05   -1.77750e+06    3.32308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.09270e+02   -6.38917e+01    3.98916e-06


DD  step 48174999  vol min/aver 0.617  load imb.: force  4.6%  pme mesh/force 0.625
           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18417e+03    2.01908e+04    1.33911e+04    1.17814e+03   -3.26330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16291e+03    1.19939e+05    3.63386e+05   -2.15654e+04   -2.73466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50483e+04   -2.21301e+06    4.37151e+05   -1.77586e+06    3.32363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.09465e+02    1.57812e+01    3.98147e-06


DD  step 48179999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13151e+03    1.99517e+04    1.34712e+04    1.11777e+03   -3.33305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13507e+03    1.20168e+05    3.63270e+05   -2.16018e+04   -2.73263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52469e+04   -2.21107e+06    4.36641e+05   -1.77443e+06    3.32415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.10172e+02    9.41706e+01    3.94871e-06


DD  step 48184999  vol min/aver 0.673  load imb.: force  5.9%  pme mesh/force 0.629
           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93784e+03    2.03731e+04    1.35240e+04    1.26165e+03   -3.27346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00245e+03    1.19878e+05    3.62947e+05   -2.15536e+04   -2.73341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50791e+04   -2.21223e+06    4.39476e+05   -1.77275e+06    3.32464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11325e+02   -2.09237e+02   -2.32610e+01    4.08721e-06


DD  step 48189999  vol min/aver 0.669  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11125e+03    1.96613e+04    1.36178e+04    1.16229e+03   -3.26718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13873e+03    1.19833e+05    3.65018e+05   -2.15848e+04   -2.73644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49737e+04   -2.21377e+06    4.37681e+05   -1.77609e+06    3.32517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.09841e+02    5.49600e+01    3.88370e-06


DD  step 48194999  vol min/aver 0.667  load imb.: force  4.4%  pme mesh/force 0.650
           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17017e+03    2.00427e+04    1.35025e+04    1.18803e+03   -3.29646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05478e+03    1.19440e+05    3.60785e+05   -2.15428e+04   -2.73280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49791e+04   -2.21448e+06    4.37108e+05   -1.77737e+06    3.32566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.09027e+02   -1.12364e+02    4.03773e-06


DD  step 48199999  vol min/aver 0.674  load imb.: force  4.6%  pme mesh/force 0.611
           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18432e+03    2.01103e+04    1.36218e+04    1.12577e+03   -3.23465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16243e+03    1.19684e+05    3.62553e+05   -2.15326e+04   -2.73280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51269e+04   -2.21200e+06    4.37862e+05   -1.77414e+06    3.32619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.08830e+02   -2.08855e+01    4.05003e-06


DD  step 48204999  vol min/aver 0.637  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80945e+03    2.04704e+04    1.35209e+04    1.22067e+03   -3.21067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18579e+03    1.19783e+05    3.60974e+05   -2.15633e+04   -2.73260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51616e+04   -2.21324e+06    4.39271e+05   -1.77397e+06    3.32672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11179e+02   -2.09425e+02   -6.41455e+01    3.92011e-06


DD  step 48209999  vol min/aver 0.662  load imb.: force  6.7%  pme mesh/force 0.637
           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.41015e+03    2.01477e+04    1.35251e+04    1.20559e+03   -3.28459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89897e+03    1.19626e+05    3.64317e+05   -2.15472e+04   -2.73530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50910e+04   -2.21291e+06    4.37458e+05   -1.77546e+06    3.32723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.09112e+02   -5.62273e+01    3.77488e-06


DD  step 48214999  vol min/aver 0.650  load imb.: force  5.7%  pme mesh/force 0.629
           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22020e+03    1.99204e+04    1.35100e+04    1.09612e+03   -3.12210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04009e+03    1.19355e+05    3.64126e+05   -2.15775e+04   -2.73518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50823e+04   -2.21353e+06    4.38991e+05   -1.77454e+06    3.32773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.09701e+02   -3.79750e+00    3.96396e-06


DD  step 48219999  vol min/aver 0.641  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16985e+03    1.95759e+04    1.35524e+04    1.09675e+03   -3.31238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11379e+03    1.19575e+05    3.62092e+05   -2.15197e+04   -2.73117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52208e+04   -2.21161e+06    4.38395e+05   -1.77321e+06    3.32820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.08579e+02   -2.99229e+01    4.11384e-06


DD  step 48224999  vol min/aver 0.640  load imb.: force  4.3%  pme mesh/force 0.604
           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24039e+03    2.01872e+04    1.36800e+04    1.20909e+03   -3.28033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18186e+03    1.19398e+05    3.59302e+05   -2.15355e+04   -2.72851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51540e+04   -2.21097e+06    4.41336e+05   -1.76964e+06    3.32874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.08885e+02   -1.12848e+02    4.13393e-06


DD  step 48229999  vol min/aver 0.656  load imb.: force  5.4%  pme mesh/force 0.626
           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.40721e+03    1.96749e+04    1.34069e+04    1.18452e+03   -3.14806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03573e+03    1.19495e+05    3.65106e+05   -2.15821e+04   -2.73630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49268e+04   -2.21379e+06    4.35674e+05   -1.77812e+06    3.32925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08631e+02   -2.09789e+02    3.43872e+01    4.20113e-06


DD  step 48234999  vol min/aver 0.666  load imb.: force  5.8%  pme mesh/force 0.595
           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06661e+03    2.01896e+04    1.36463e+04    1.25021e+03   -3.23583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96993e+03    1.19183e+05    3.63511e+05   -2.15391e+04   -2.73146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50721e+04   -2.21035e+06    4.36303e+05   -1.77404e+06    3.32979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09077e+02   -2.08954e+02   -1.25685e+01    4.04197e-06


DD  step 48239999  vol min/aver 0.648  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35708e+03    2.01035e+04    1.36932e+04    1.27093e+03   -3.33052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06582e+03    1.19742e+05    3.62375e+05   -2.15494e+04   -2.73085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52627e+04   -2.20986e+06    4.38256e+05   -1.77161e+06    3.33032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.09155e+02    1.60428e+01    4.04794e-06


DD  step 48244999  vol min/aver 0.642  load imb.: force  5.0%  pme mesh/force 0.629
           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13154e+03    2.04368e+04    1.36671e+04    1.26330e+03   -3.22424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06862e+03    1.19019e+05    3.63262e+05   -2.15572e+04   -2.73096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50866e+04   -2.20981e+06    4.36556e+05   -1.77326e+06    3.33086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09256e+02   -2.09307e+02    1.40214e+01    3.89525e-06


DD  step 48249999  vol min/aver 0.642  load imb.: force  5.4%  pme mesh/force 0.647
           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01359e+03    2.03337e+04    1.35993e+04    1.13676e+03   -3.27565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11851e+03    1.19325e+05    3.60421e+05   -2.15422e+04   -2.72749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51494e+04   -2.20921e+06    4.38626e+05   -1.77058e+06    3.33132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.09016e+02   -3.19243e+01    4.07616e-06


DD  step 48254999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20760e+03    1.98458e+04    1.34739e+04    1.06707e+03   -3.28841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07092e+03    1.19597e+05    3.64407e+05   -2.15810e+04   -2.73561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48412e+04   -2.21397e+06    4.34942e+05   -1.77903e+06    3.33187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08112e+02   -2.09768e+02    3.66362e+01    4.01599e-06


DD  step 48259999  vol min/aver 0.659  load imb.: force  4.9%  pme mesh/force 0.633
           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16146e+03    2.02470e+04    1.36416e+04    1.20032e+03   -3.27699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10256e+03    1.19285e+05    3.65453e+05   -2.15606e+04   -2.73422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52872e+04   -2.21068e+06    4.38234e+05   -1.77245e+06    3.33239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.09371e+02    9.10622e+01    4.17361e-06


DD  step 48264999  vol min/aver 0.669  load imb.: force  5.4%  pme mesh/force 0.640
           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35120e+03    2.01371e+04    1.35387e+04    1.28137e+03   -3.16832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07039e+03    1.19201e+05    3.62435e+05   -2.15535e+04   -2.73018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51333e+04   -2.20975e+06    4.38269e+05   -1.77148e+06    3.33288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.09234e+02    2.92815e+00    3.99696e-06


DD  step 48269999  vol min/aver 0.681  load imb.: force  4.8%  pme mesh/force 0.621
           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00440e+03    2.01971e+04    1.36148e+04    1.15544e+03   -3.19867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96137e+03    1.19481e+05    3.62578e+05   -2.15265e+04   -2.73031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53532e+04   -2.20969e+06    4.39939e+05   -1.76975e+06    3.33335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11653e+02   -2.08712e+02    1.87290e+01    4.12521e-06


DD  step 48274999  vol min/aver 0.675  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08199e+03    2.04675e+04    1.36868e+04    1.19943e+03   -3.16586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11391e+03    1.19186e+05    3.61101e+05   -2.14979e+04   -2.72820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51055e+04   -2.20892e+06    4.38575e+05   -1.77035e+06    3.33392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.08158e+02   -8.68626e+01    3.98120e-06


DD  step 48279999  vol min/aver 0.688  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.39559e+03    1.99348e+04    1.36166e+04    1.15903e+03   -3.12594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06757e+03    1.19105e+05    3.65491e+05   -2.16217e+04   -2.73753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51544e+04   -2.21436e+06    4.37828e+05   -1.77653e+06    3.33441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.10559e+02    7.06436e+01    3.93975e-06


DD  step 48284999  vol min/aver 0.673  load imb.: force  7.5%  pme mesh/force 0.664
           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13466e+03    1.98687e+04    1.35726e+04    1.17390e+03   -3.28912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20264e+03    1.19611e+05    3.62564e+05   -2.15809e+04   -2.73155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53134e+04   -2.21098e+06    4.38665e+05   -1.77231e+06    3.33496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.09767e+02    6.43147e+01    3.98975e-06


DD  step 48289999  vol min/aver 0.673  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30686e+03    2.01174e+04    1.34970e+04    1.10200e+03   -3.15875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04424e+03    1.18930e+05    3.64392e+05   -2.14935e+04   -2.73395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50905e+04   -2.21212e+06    4.36242e+05   -1.77588e+06    3.33549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09034e+02   -2.08073e+02   -6.09040e+01    4.11254e-06


DD  step 48294999  vol min/aver 0.686  load imb.: force  4.9%  pme mesh/force 0.605
           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16574e+03    1.97532e+04    1.37011e+04    1.16552e+03   -3.25337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04378e+03    1.19024e+05    3.63487e+05   -2.16117e+04   -2.73604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50868e+04   -2.21547e+06    4.36525e+05   -1.77895e+06    3.33598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.10365e+02    3.73329e+01    3.93966e-06


DD  step 48299999  vol min/aver 0.656  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.48759e+03    1.99400e+04    1.35389e+04    1.18568e+03   -3.11000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04413e+03    1.19060e+05    3.65009e+05   -2.15414e+04   -2.73571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49583e+04   -2.21313e+06    4.37277e+05   -1.77586e+06    3.33651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.09001e+02   -3.94594e+00    3.99745e-06


DD  step 48304999  vol min/aver 0.661  load imb.: force  5.3%  pme mesh/force 0.635
           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09988e+03    2.00227e+04    1.36114e+04    1.22248e+03   -3.35242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16155e+03    1.19215e+05    3.65780e+05   -2.15463e+04   -2.73652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51602e+04   -2.21315e+06    4.37104e+05   -1.77605e+06    3.33702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.09095e+02    9.96013e+01    4.01144e-06


DD  step 48309999  vol min/aver 0.651  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99262e+03    2.04054e+04    1.38087e+04    1.25055e+03   -3.23179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12199e+03    1.19498e+05    3.62337e+05   -2.15419e+04   -2.73158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50585e+04   -2.21088e+06    4.40106e+05   -1.77078e+06    3.33753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.09010e+02    8.01466e+00    4.12558e-06


DD  step 48314999  vol min/aver 0.668  load imb.: force  5.7%  pme mesh/force 0.667
           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16505e+03    2.01754e+04    1.35806e+04    1.19349e+03   -3.17061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16938e+03    1.19056e+05    3.63757e+05   -2.15358e+04   -2.73474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52555e+04   -2.21310e+06    4.40459e+05   -1.77264e+06    3.33801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12021e+02   -2.08892e+02    4.04477e+01    4.00594e-06


DD  step 48319999  vol min/aver 0.657  load imb.: force  4.6%  pme mesh/force 0.619
           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09760e+03    1.97383e+04    1.35232e+04    1.15015e+03   -3.19427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17294e+03    1.19489e+05    3.66994e+05   -2.15493e+04   -2.74014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52022e+04   -2.21552e+06    4.36912e+05   -1.77860e+06    3.33852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.09154e+02    9.06506e+01    4.00176e-06


DD  step 48324999  vol min/aver 0.664  load imb.: force  5.1%  pme mesh/force 0.612
           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09250e+03    1.97246e+04    1.34249e+04    1.18649e+03   -3.21215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09112e+03    1.19419e+05    3.65175e+05   -2.15588e+04   -2.73422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53222e+04   -2.21155e+06    4.36457e+05   -1.77510e+06    3.33905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.09336e+02    1.04222e+02    4.04310e-06


DD  step 48329999  vol min/aver 0.628  load imb.: force  4.7%  pme mesh/force 0.620
           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04233e+03    1.99786e+04    1.35235e+04    1.28680e+03   -3.28668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02750e+03    1.19965e+05    3.62438e+05   -2.15691e+04   -2.73311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51520e+04   -2.21255e+06    4.38430e+05   -1.77412e+06    3.33953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.09536e+02    3.18009e+01    3.82706e-06


DD  step 48334999  vol min/aver 0.670  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93860e+03    2.01272e+04    1.34228e+04    1.12850e+03   -3.11125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00314e+03    1.19419e+05    3.63036e+05   -2.15285e+04   -2.73373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51989e+04   -2.21310e+06    4.39225e+05   -1.77387e+06    3.34006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11147e+02   -2.08750e+02   -2.45873e+01    3.99442e-06


DD  step 48339999  vol min/aver 0.614  load imb.: force  5.5%  pme mesh/force 0.621
           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29378e+03    1.98853e+04    1.33639e+04    1.13864e+03   -3.14797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04901e+03    1.19366e+05    3.64900e+05   -2.15478e+04   -2.73498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51811e+04   -2.21250e+06    4.37715e+05   -1.77478e+06    3.34058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.09124e+02    4.75887e+01    4.04630e-06


DD  step 48344999  vol min/aver 0.659  load imb.: force  4.8%  pme mesh/force 0.627
           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15853e+03    1.99727e+04    1.38056e+04    1.10840e+03   -3.16300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92687e+03    1.19807e+05    3.63127e+05   -2.15205e+04   -2.73213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52173e+04   -2.21069e+06    4.37330e+05   -1.77336e+06    3.34107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.08595e+02   -4.78872e+01    4.03336e-06


DD  step 48349999  vol min/aver 0.645  load imb.: force  5.9%  pme mesh/force 0.669
           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97434e+03    2.01013e+04    1.36301e+04    1.24302e+03   -3.24283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11423e+03    1.20351e+05    3.63918e+05   -2.15294e+04   -2.73599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51267e+04   -2.21330e+06    4.38182e+05   -1.77512e+06    3.34156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.08767e+02    4.52364e+00    3.94266e-06


DD  step 48354999  vol min/aver 0.669  load imb.: force  5.3%  pme mesh/force 0.619
           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29466e+03    2.00402e+04    1.36939e+04    1.21347e+03   -3.24284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99933e+03    1.19869e+05    3.62431e+05   -2.15480e+04   -2.73208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51868e+04   -2.21115e+06    4.37818e+05   -1.77333e+06    3.34213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.09127e+02   -4.79314e+01    3.94958e-06


DD  step 48359999  vol min/aver 0.659  load imb.: force  6.7%  pme mesh/force 0.665
           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17387e+03    1.99113e+04    1.35941e+04    1.18124e+03   -3.23466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.86840e+03    1.20252e+05    3.61305e+05   -2.15378e+04   -2.73256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52097e+04   -2.21283e+06    4.35776e+05   -1.77706e+06    3.34262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08703e+02   -2.08931e+02   -1.04050e+02    3.87986e-06


DD  step 48364999  vol min/aver 0.666  load imb.: force  5.4%  pme mesh/force 0.635
           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31566e+03    2.01046e+04    1.36358e+04    1.19586e+03   -3.37064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94365e+03    1.19619e+05    3.63008e+05   -2.15492e+04   -2.73159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51272e+04   -2.21056e+06    4.36747e+05   -1.77382e+06    3.34314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.09151e+02   -2.50359e+01    4.00012e-06


DD  step 48369999  vol min/aver 0.658  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00902e+03    2.03352e+04    1.37317e+04    1.10923e+03   -3.17649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17289e+03    1.19258e+05    3.61844e+05   -2.15816e+04   -2.73081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50888e+04   -2.21102e+06    4.36947e+05   -1.77408e+06    3.34365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.09781e+02   -1.25677e+01    3.98357e-06


DD  step 48374999  vol min/aver 0.639  load imb.: force  4.6%  pme mesh/force 0.626
           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15072e+03    2.01606e+04    1.36301e+04    1.11871e+03   -3.23423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99224e+03    1.19502e+05    3.63469e+05   -2.15522e+04   -2.73304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51414e+04   -2.21167e+06    4.37460e+05   -1.77421e+06    3.34413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.09209e+02    1.58686e+01    4.03653e-06


DD  step 48379999  vol min/aver 0.649  load imb.: force  5.4%  pme mesh/force 0.625
           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19124e+03    1.98929e+04    1.37022e+04    1.04739e+03   -3.29422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15587e+03    1.20109e+05    3.63660e+05   -2.15479e+04   -2.73425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51714e+04   -2.21216e+06    4.36928e+05   -1.77523e+06    3.34466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.09125e+02    1.11233e+01    3.91587e-06


DD  step 48384999  vol min/aver 0.651  load imb.: force  5.0%  pme mesh/force 0.643
           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03970e+03    2.01611e+04    1.34867e+04    1.18230e+03   -3.26572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02526e+03    1.19444e+05    3.64330e+05   -2.15736e+04   -2.73652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51772e+04   -2.21451e+06    4.37009e+05   -1.77750e+06    3.34514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.09625e+02    5.30075e+00    4.06882e-06


DD  step 48389999  vol min/aver 0.642  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.36938e+03    1.99941e+04    1.34542e+04    1.13017e+03   -3.16819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02452e+03    1.19305e+05    3.60486e+05   -2.15582e+04   -2.73133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51069e+04   -2.21319e+06    4.38262e+05   -1.77493e+06    3.34567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.09326e+02   -1.32080e+02    3.93989e-06


DD  step 48394999  vol min/aver 0.664  load imb.: force  5.3%  pme mesh/force 0.572
           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26215e+03    2.00168e+04    1.36208e+04    1.19545e+03   -3.22641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09228e+03    1.19960e+05    3.62996e+05   -2.16007e+04   -2.73388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50873e+04   -2.21248e+06    4.36581e+05   -1.77590e+06    3.34621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.10150e+02   -1.27204e+01    3.91124e-06


DD  step 48399999  vol min/aver 0.654  load imb.: force  4.8%  pme mesh/force 0.637
           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05971e+03    2.01430e+04    1.36018e+04    1.17547e+03   -3.37620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00348e+03    1.19959e+05    3.59433e+05   -2.15063e+04   -2.72871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52552e+04   -2.21096e+06    4.36412e+05   -1.77455e+06    3.34670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09154e+02   -2.08320e+02   -1.35055e+02    4.07812e-06


DD  step 48404999  vol min/aver 0.667  load imb.: force  4.6%  pme mesh/force 0.620
           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17005e+03    1.98665e+04    1.34832e+04    1.22102e+03   -3.32933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08311e+03    1.20153e+05    3.62793e+05   -2.15433e+04   -2.73173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52655e+04   -2.21057e+06    4.38302e+05   -1.77226e+06    3.34723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.09037e+02   -2.13308e+01    4.16446e-06


DD  step 48409999  vol min/aver 0.664  load imb.: force  8.0%  pme mesh/force 0.647
           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17788e+03    2.00991e+04    1.35854e+04    1.21076e+03   -3.20518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13581e+03    1.19270e+05    3.58049e+05   -2.15519e+04   -2.72717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50428e+04   -2.21136e+06    4.37647e+05   -1.77371e+06    3.34774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.09204e+02   -1.38349e+02    4.28518e-06


DD  step 48414999  vol min/aver 0.645  load imb.: force  4.6%  pme mesh/force 0.623
           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09917e+03    1.96308e+04    1.36061e+04    1.15924e+03   -3.27762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17022e+03    1.19951e+05    3.62779e+05   -2.15380e+04   -2.73526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51741e+04   -2.21451e+06    4.38079e+05   -1.77643e+06    3.34828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.08935e+02   -8.69884e+00    4.16884e-06


DD  step 48419999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13663e+03    1.99481e+04    1.36547e+04    1.20114e+03   -3.18173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04430e+03    1.19637e+05    3.61035e+05   -2.15175e+04   -2.73236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51397e+04   -2.21326e+06    4.36165e+05   -1.77710e+06    3.34882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.08537e+02   -9.55803e+01    4.05787e-06


DD  step 48424999  vol min/aver 0.641  load imb.: force  4.5%  pme mesh/force 0.624
           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84361e+03    1.94670e+04    1.34473e+04    1.15310e+03   -3.21200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22622e+03    1.19668e+05    3.66376e+05   -2.15645e+04   -2.73956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49948e+04   -2.21616e+06    4.35294e+05   -1.78087e+06    3.34927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08362e+02   -2.09448e+02    1.00590e+02    4.03499e-06


DD  step 48429999  vol min/aver 0.664  load imb.: force  5.2%  pme mesh/force 0.630
           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93957e+03    1.94142e+04    1.35147e+04    1.19279e+03   -3.30342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14082e+03    1.19766e+05    3.60022e+05   -2.15968e+04   -2.73034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49168e+04   -2.21334e+06    4.36439e+05   -1.77690e+06    3.34979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.10075e+02   -5.27551e+01    4.09639e-06


DD  step 48434999  vol min/aver 0.657  load imb.: force  4.5%  pme mesh/force 0.620
           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.33055e+03    2.00741e+04    1.35016e+04    1.27682e+03   -3.17098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12828e+03    1.19432e+05    3.60925e+05   -2.15473e+04   -2.72786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54896e+04   -2.20842e+06    4.35313e+05   -1.77311e+06    3.35042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08375e+02   -2.09115e+02   -4.22905e+01    3.91683e-06


DD  step 48439999  vol min/aver 0.651  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77904e+03    1.99926e+04    1.37051e+04    1.21210e+03   -3.35889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12614e+03    1.19880e+05    3.62371e+05   -2.15608e+04   -2.73140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52474e+04   -2.21100e+06    4.39687e+05   -1.77132e+06    3.35086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11474e+02   -2.09376e+02    4.58308e+00    3.92343e-06

Writing checkpoint, step 48443150 at Tue Jan 31 10:46:24 2023



DD  step 48444999  vol min/aver 0.643  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18179e+03    1.99840e+04    1.34604e+04    1.21003e+03   -3.14507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09173e+03    1.19179e+05    3.64147e+05   -2.16200e+04   -2.73499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52357e+04   -2.21327e+06    4.38539e+05   -1.77473e+06    3.35142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.10525e+02    9.51054e+01    4.06700e-06


DD  step 48449999  vol min/aver 0.666  load imb.: force  4.6%  pme mesh/force 0.611
           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19302e+03    1.99959e+04    1.35473e+04    1.19016e+03   -3.28469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06152e+03    1.19480e+05    3.60444e+05   -2.15666e+04   -2.73142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51641e+04   -2.21320e+06    4.36380e+05   -1.77682e+06    3.35193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.09488e+02   -9.51056e+01    4.01310e-06


DD  step 48454999  vol min/aver 0.689  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03835e+03    2.01968e+04    1.34660e+04    1.21482e+03   -3.20076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03846e+03    1.19525e+05    3.62415e+05   -2.15520e+04   -2.73319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51254e+04   -2.21292e+06    4.39004e+05   -1.77392e+06    3.35239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10990e+02   -2.09206e+02   -3.91255e+01    4.16631e-06


DD  step 48459999  vol min/aver 0.636  load imb.: force  5.4%  pme mesh/force 0.629
           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14809e+03    1.96813e+04    1.35761e+04    1.21852e+03   -3.20995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96996e+03    1.19951e+05    3.64661e+05   -2.16046e+04   -2.73668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49885e+04   -2.21430e+06    4.37678e+05   -1.77663e+06    3.35290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.10227e+02    2.78559e+01    4.07729e-06


DD  step 48464999  vol min/aver 0.689  load imb.: force  5.6%  pme mesh/force 0.631
           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20123e+03    1.99603e+04    1.35329e+04    1.25781e+03   -3.29429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07623e+03    1.19349e+05    3.63079e+05   -2.15249e+04   -2.73456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53039e+04   -2.21362e+06    4.37655e+05   -1.77597e+06    3.35345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.08681e+02   -5.49743e+01    3.95210e-06


DD  step 48469999  vol min/aver 0.656  load imb.: force  5.0%  pme mesh/force 0.628
           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17876e+03    2.01831e+04    1.36458e+04    1.20037e+03   -3.35084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03796e+03    1.19692e+05    3.63453e+05   -2.15782e+04   -2.73447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51568e+04   -2.21285e+06    4.36386e+05   -1.77646e+06    3.35393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09136e+02   -2.09714e+02    2.16524e+01    4.09809e-06


DD  step 48474999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07877e+03    2.01390e+04    1.35181e+04    1.13560e+03   -3.28832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09751e+03    1.19931e+05    3.63465e+05   -2.16085e+04   -2.73553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50052e+04   -2.21406e+06    4.39517e+05   -1.77454e+06    3.35445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11353e+02   -2.10303e+02    2.80336e+01    3.86072e-06


DD  step 48479999  vol min/aver 0.664  load imb.: force  4.7%  pme mesh/force 0.634
           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26593e+03    2.02221e+04    1.37732e+04    1.22620e+03   -3.31648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19871e+03    1.20016e+05    3.61451e+05   -2.15291e+04   -2.73095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53251e+04   -2.21032e+06    4.38046e+05   -1.77227e+06    3.35498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.08761e+02   -3.67920e+01    4.15497e-06


DD  step 48484999  vol min/aver 0.678  load imb.: force  3.9%  pme mesh/force 0.630
           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25209e+03    1.99379e+04    1.40004e+04    1.20020e+03   -3.45093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94970e+03    1.19623e+05    3.63085e+05   -2.15308e+04   -2.73442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50248e+04   -2.21333e+06    4.37674e+05   -1.77566e+06    3.35545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.08795e+02   -6.40958e+01    4.03505e-06


DD  step 48489999  vol min/aver 0.647  load imb.: force  5.5%  pme mesh/force 0.636
           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27996e+03    1.99113e+04    1.34778e+04    1.20209e+03   -3.37494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95068e+03    1.19522e+05    3.63145e+05   -2.15454e+04   -2.73316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52962e+04   -2.21229e+06    4.39019e+05   -1.77328e+06    3.35591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11001e+02   -2.09078e+02   -5.88066e+01    3.94074e-06


DD  step 48494999  vol min/aver 0.678  load imb.: force  4.5%  pme mesh/force 0.636
           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06397e+03    2.00922e+04    1.35824e+04    1.19426e+03   -3.31483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05880e+03    1.20077e+05    3.61436e+05   -2.15405e+04   -2.73024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51620e+04   -2.21043e+06    4.37368e+05   -1.77306e+06    3.35646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.08983e+02   -5.42921e+01    3.97053e-06


DD  step 48499999  vol min/aver 0.674  load imb.: force  4.7%  pme mesh/force 0.631
           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.53027e+03    2.07607e+04    1.35573e+04    1.20617e+03   -3.31845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03805e+03    1.18799e+05    3.61768e+05   -2.15932e+04   -2.73066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51671e+04   -2.21075e+06    4.38062e+05   -1.77268e+06    3.35702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.10006e+02   -2.24591e+01    3.97793e-06


DD  step 48504999  vol min/aver 0.666  load imb.: force  5.0%  pme mesh/force 0.634
           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10253e+03    1.98624e+04    1.34381e+04    1.13775e+03   -3.27713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91107e+03    1.19796e+05    3.63189e+05   -2.15749e+04   -2.73620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50961e+04   -2.21552e+06    4.37735e+05   -1.77778e+06    3.35747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.09650e+02   -8.37233e+01    3.93933e-06


DD  step 48509999  vol min/aver 0.636  load imb.: force  7.8%  pme mesh/force 0.652
           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08457e+03    2.01165e+04    1.33568e+04    1.12969e+03   -3.14236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04251e+03    1.19377e+05    3.57644e+05   -2.15346e+04   -2.72522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52571e+04   -2.20989e+06    4.36776e+05   -1.77311e+06    3.35798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.08868e+02   -1.30074e+02    4.15179e-06


DD  step 48514999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00766e+03    2.00152e+04    1.33486e+04    1.19267e+03   -3.08899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10775e+03    1.19287e+05    3.64753e+05   -2.15272e+04   -2.73647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52584e+04   -2.21412e+06    4.38237e+05   -1.77588e+06    3.35853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.08725e+02   -5.27670e+00    4.07525e-06


DD  step 48519999  vol min/aver 0.672  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23601e+03    2.03936e+04    1.36279e+04    1.20050e+03   -3.20392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01903e+03    1.19360e+05    3.64169e+05   -2.15587e+04   -2.73338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53643e+04   -2.21077e+06    4.37865e+05   -1.77290e+06    3.35909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.09336e+02    4.43806e+01    3.96394e-06


DD  step 48524999  vol min/aver 0.640  load imb.: force  5.6%  pme mesh/force 0.642
           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93995e+03    1.99615e+04    1.35265e+04    1.16493e+03   -3.22854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97187e+03    1.19348e+05    3.62449e+05   -2.15376e+04   -2.73479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51642e+04   -2.21503e+06    4.35890e+05   -1.77914e+06    3.35955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08784e+02   -2.08926e+02   -5.91514e+01    4.08333e-06


DD  step 48529999  vol min/aver 0.663  load imb.: force  4.1%  pme mesh/force 0.626
           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10873e+03    2.01761e+04    1.35302e+04    1.15724e+03   -3.25587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10000e+03    1.19573e+05    3.62883e+05   -2.14956e+04   -2.73009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52276e+04   -2.20909e+06    4.38527e+05   -1.77056e+06    3.36008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.08113e+02   -1.03435e+01    4.08814e-06


DD  step 48534999  vol min/aver 0.671  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14958e+03    2.02342e+04    1.34928e+04    1.16714e+03   -3.19503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19122e+03    1.18920e+05    3.63377e+05   -2.15088e+04   -2.73198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50465e+04   -2.21110e+06    4.36788e+05   -1.77432e+06    3.36057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.08368e+02    2.34767e+01    4.17487e-06


DD  step 48539999  vol min/aver 0.643  load imb.: force  5.0%  pme mesh/force 0.636
           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02242e+03    1.98701e+04    1.35367e+04    1.19687e+03   -3.16345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99429e+03    1.19304e+05    3.62932e+05   -2.15973e+04   -2.73267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50325e+04   -2.21254e+06    4.39826e+05   -1.77271e+06    3.36107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11572e+02   -2.10084e+02    3.37071e+01    4.19555e-06


DD  step 48544999  vol min/aver 0.664  load imb.: force  4.6%  pme mesh/force 0.622
           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16197e+03    2.00158e+04    1.35071e+04    1.12263e+03   -3.23495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98959e+03    1.19231e+05    3.62348e+05   -2.15107e+04   -2.73351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51743e+04   -2.21370e+06    4.36407e+05   -1.77730e+06    3.36160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.08405e+02   -8.32989e+01    3.97624e-06


DD  step 48549999  vol min/aver 0.670  load imb.: force  7.6%  pme mesh/force 0.673
           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19461e+03    2.00906e+04    1.35693e+04    1.17054e+03   -3.25764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04004e+03    1.19607e+05    3.60184e+05   -2.14993e+04   -2.72954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51496e+04   -2.21130e+06    4.37518e+05   -1.77378e+06    3.36212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.08184e+02   -7.78903e+01    3.99523e-06


DD  step 48554999  vol min/aver 0.667  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35216e+03    2.05597e+04    1.35324e+04    1.13107e+03   -3.20901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92146e+03    1.19331e+05    3.64591e+05   -2.15481e+04   -2.73348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51226e+04   -2.21069e+06    4.37858e+05   -1.77284e+06    3.36261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.09130e+02    4.15894e+00    4.21344e-06


DD  step 48559999  vol min/aver 0.647  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18851e+03    2.02361e+04    1.35688e+04    1.10765e+03   -3.22229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13203e+03    1.19186e+05    3.63653e+05   -2.15634e+04   -2.73534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49465e+04   -2.21411e+06    4.38349e+05   -1.77576e+06    3.36312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.09427e+02   -5.51547e+00    4.25586e-06


DD  step 48564999  vol min/aver 0.686  load imb.: force  4.8%  pme mesh/force 0.637
           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97057e+03    1.97584e+04    1.33922e+04    1.15564e+03   -3.20209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11001e+03    1.19374e+05    3.63371e+05   -2.16045e+04   -2.73480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49841e+04   -2.21449e+06    4.35532e+05   -1.77896e+06    3.36366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08530e+02   -2.10225e+02    4.72150e+01    4.05375e-06


DD  step 48569999  vol min/aver 0.673  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06546e+03    2.01711e+04    1.34100e+04    1.12353e+03   -3.17988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02845e+03    1.19557e+05    3.63190e+05   -2.15054e+04   -2.73084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50981e+04   -2.20989e+06    4.37877e+05   -1.77201e+06    3.36420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.08303e+02    1.75092e+01    4.06898e-06


DD  step 48574999  vol min/aver 0.574  load imb.: force  4.7%  pme mesh/force 0.646
           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16005e+03    2.04674e+04    1.35139e+04    1.22291e+03   -3.16961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13471e+03    1.19412e+05    3.63879e+05   -2.15569e+04   -2.73191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52512e+04   -2.20960e+06    4.36893e+05   -1.77271e+06    3.36473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.09301e+02    1.14855e+02    4.20925e-06


DD  step 48579999  vol min/aver 0.636  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07890e+03    2.04061e+04    1.34575e+04    1.19708e+03   -3.15964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03820e+03    1.19316e+05    3.62296e+05   -2.15426e+04   -2.73142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50795e+04   -2.21125e+06    4.38164e+05   -1.77309e+06    3.36519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.09023e+02   -6.25155e+01    4.05177e-06


DD  step 48584999  vol min/aver 0.680  load imb.: force  4.8%  pme mesh/force 0.646
           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31860e+03    2.00466e+04    1.35878e+04    1.25484e+03   -3.35284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05021e+03    1.19437e+05    3.58726e+05   -2.15318e+04   -2.72757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52504e+04   -2.21078e+06    4.38059e+05   -1.77272e+06    3.36570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.08813e+02   -1.52224e+02    4.12495e-06


DD  step 48589999  vol min/aver 0.664  load imb.: force  4.7%  pme mesh/force 0.619
           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01646e+03    2.00704e+04    1.34189e+04    1.13340e+03   -3.21837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01466e+03    1.19384e+05    3.62547e+05   -2.15654e+04   -2.73531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50233e+04   -2.21549e+06    4.35968e+05   -1.77952e+06    3.36624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08839e+02   -2.09464e+02   -7.13467e+01    4.13463e-06


DD  step 48594999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23580e+03    1.99543e+04    1.34753e+04    1.19324e+03   -3.17635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98789e+03    1.19459e+05    3.62078e+05   -2.15234e+04   -2.72900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51592e+04   -2.20916e+06    4.36437e+05   -1.77272e+06    3.36673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.08651e+02   -3.58696e+01    4.15163e-06


DD  step 48599999  vol min/aver 0.658  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02513e+03    2.00740e+04    1.34402e+04    1.17465e+03   -3.18038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20390e+03    1.19783e+05    3.62529e+05   -2.15904e+04   -2.72928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53764e+04   -2.20845e+06    4.37110e+05   -1.77134e+06    3.36727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.09951e+02    1.05913e+02    4.07816e-06


DD  step 48604999  vol min/aver 0.657  load imb.: force  4.5%  pme mesh/force 0.625
           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18169e+03    1.99735e+04    1.34307e+04    1.14172e+03   -3.19418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08286e+03    1.19647e+05    3.63610e+05   -2.15805e+04   -2.73488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53077e+04   -2.21328e+06    4.37448e+05   -1.77583e+06    3.36773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.09759e+02   -1.08831e+01    4.07491e-06


DD  step 48609999  vol min/aver 0.633  load imb.: force  4.0%  pme mesh/force 0.630
           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17189e+03    2.02315e+04    1.35591e+04    1.20679e+03   -3.24539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02763e+03    1.19001e+05    3.60774e+05   -2.15102e+04   -2.72915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52033e+04   -2.21073e+06    4.36419e+05   -1.77431e+06    3.36829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09159e+02   -2.08397e+02   -1.03826e+02    4.10642e-06


DD  step 48614999  vol min/aver 0.656  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09598e+03    2.02188e+04    1.33418e+04    1.17572e+03   -3.29741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16159e+03    1.19859e+05    3.62162e+05   -2.15532e+04   -2.73347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51859e+04   -2.21312e+06    4.37434e+05   -1.77569e+06    3.36881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.09228e+02   -9.20448e+00    4.18617e-06


DD  step 48619999  vol min/aver 0.687  load imb.: force  5.5%  pme mesh/force 0.616
           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08715e+03    1.97364e+04    1.35788e+04    1.10675e+03   -3.16736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03500e+03    1.19603e+05    3.64257e+05   -2.15292e+04   -2.73372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52322e+04   -2.21178e+06    4.37962e+05   -1.77381e+06    3.36924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.08764e+02    1.27783e+01    3.94406e-06


DD  step 48624999  vol min/aver 0.684  load imb.: force  5.2%  pme mesh/force 0.625
           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28852e+03    2.00910e+04    1.32895e+04    1.21125e+03   -3.09817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10447e+03    1.19554e+05    3.65049e+05   -2.15795e+04   -2.73700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52428e+04   -2.21384e+06    4.38124e+05   -1.77572e+06    3.36979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.09739e+02    5.36613e+01    4.01050e-06


DD  step 48629999  vol min/aver 0.642  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01025e+03    2.00619e+04    1.36069e+04    1.20209e+03   -3.26264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02802e+03    1.19246e+05    3.60913e+05   -2.15059e+04   -2.72781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52807e+04   -2.20923e+06    4.37679e+05   -1.77155e+06    3.37027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.08313e+02   -7.31282e+01    4.05180e-06


DD  step 48634999  vol min/aver 0.624  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19473e+03    1.99682e+04    1.33842e+04    1.09056e+03   -3.24251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08568e+03    1.19442e+05    3.65224e+05   -2.15447e+04   -2.73580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52169e+04   -2.21298e+06    4.36639e+05   -1.77634e+06    3.37081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.09064e+02    6.44891e+01    4.12468e-06


DD  step 48639999  vol min/aver 0.648  load imb.: force  3.9%  pme mesh/force 0.635
           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84270e+03    1.99854e+04    1.36176e+04    1.18767e+03   -3.25640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02956e+03    1.19875e+05    3.63451e+05   -2.15972e+04   -2.73753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50331e+04   -2.21636e+06    4.36266e+05   -1.78010e+06    3.37135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.10083e+02   -3.93015e+00    4.11032e-06


DD  step 48644999  vol min/aver 0.651  load imb.: force  4.1%  pme mesh/force 0.626
           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11095e+03    1.97776e+04    1.34711e+04    1.15184e+03   -3.24445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32405e+03    1.19705e+05    3.62163e+05   -2.15537e+04   -2.73137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52785e+04   -2.21119e+06    4.36166e+05   -1.77502e+06    3.37184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.09238e+02    2.53043e+01    3.97574e-06


DD  step 48649999  vol min/aver 0.675  load imb.: force  5.0%  pme mesh/force 0.625
           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06034e+03    2.00561e+04    1.32141e+04    1.13034e+03   -3.23787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03209e+03    1.20089e+05    3.62933e+05   -2.15477e+04   -2.73317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50799e+04   -2.21236e+06    4.37712e+05   -1.77465e+06    3.37235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.09121e+02    1.88201e+01    4.05160e-06


DD  step 48654999  vol min/aver 0.645  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96371e+03    1.98758e+04    1.34490e+04    1.21151e+03   -3.19962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14367e+03    1.19726e+05    3.62782e+05   -2.15935e+04   -2.73438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50008e+04   -2.21402e+06    4.36802e+05   -1.77722e+06    3.37292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.10011e+02    3.49630e+01    3.97382e-06


DD  step 48659999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22230e+03    1.98318e+04    1.37092e+04    1.09856e+03   -3.19321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08367e+03    1.19760e+05    3.63736e+05   -2.16012e+04   -2.73256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50636e+04   -2.21085e+06    4.38094e+05   -1.77276e+06    3.37339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.10160e+02    3.45442e+01    4.07810e-06


DD  step 48664999  vol min/aver 0.650  load imb.: force  5.8%  pme mesh/force 0.635
           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17504e+03    1.98042e+04    1.37311e+04    1.17709e+03   -3.35841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17434e+03    1.19448e+05    3.61760e+05   -2.16170e+04   -2.73287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51883e+04   -2.21339e+06    4.37526e+05   -1.77587e+06    3.37386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.10467e+02   -1.01995e+01    3.97814e-06


DD  step 48669999  vol min/aver 0.647  load imb.: force  5.8%  pme mesh/force 0.636
           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93115e+03    2.03500e+04    1.36316e+04    1.14522e+03   -3.20518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04519e+03    1.19660e+05    3.63715e+05   -2.15437e+04   -2.73520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52641e+04   -2.21320e+06    4.37377e+05   -1.77583e+06    3.37439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.09045e+02   -1.68523e+00    4.09225e-06


DD  step 48674999  vol min/aver 0.641  load imb.: force  5.6%  pme mesh/force 0.648
           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18952e+03    1.99714e+04    1.36267e+04    1.18131e+03   -3.30112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06484e+03    1.18899e+05    3.63696e+05   -2.15538e+04   -2.73230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52156e+04   -2.21131e+06    4.37869e+05   -1.77344e+06    3.37489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.09240e+02   -3.45184e+00    3.90016e-06


DD  step 48679999  vol min/aver 0.661  load imb.: force  5.0%  pme mesh/force 0.634
           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12441e+03    1.97676e+04    1.35650e+04    1.18953e+03   -3.26371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16511e+03    1.19238e+05    3.61382e+05   -2.15332e+04   -2.73089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51830e+04   -2.21207e+06    4.36946e+05   -1.77513e+06    3.37538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.08841e+02   -1.89598e+01    4.08521e-06


DD  step 48684999  vol min/aver 0.686  load imb.: force  4.9%  pme mesh/force 0.645
           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99893e+03    2.03574e+04    1.35679e+04    1.17149e+03   -3.22039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10599e+03    1.19226e+05    3.60651e+05   -2.15792e+04   -2.73079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50859e+04   -2.21243e+06    4.37481e+05   -1.77495e+06    3.37594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.09734e+02   -9.20378e+01    4.13227e-06


DD  step 48689999  vol min/aver 0.631  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05308e+03    2.03107e+04    1.36866e+04    1.23031e+03   -3.26950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03556e+03    1.19016e+05    3.64250e+05   -2.15656e+04   -2.73323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51879e+04   -2.21130e+06    4.36558e+05   -1.77474e+06    3.37642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09258e+02   -2.09469e+02    8.37924e+01    4.04582e-06


DD  step 48694999  vol min/aver 0.657  load imb.: force  5.7%  pme mesh/force 0.624
           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11389e+03    2.00355e+04    1.36164e+04    1.19381e+03   -3.25946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00453e+03    1.19227e+05    3.63844e+05   -2.15866e+04   -2.73683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49154e+04   -2.21573e+06    4.37439e+05   -1.77829e+06    3.37692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.09876e+02    3.13174e+01    4.15816e-06


DD  step 48699999  vol min/aver 0.593  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06354e+03    2.00689e+04    1.34506e+04    1.15864e+03   -3.20976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12127e+03    1.18864e+05    3.62137e+05   -2.15633e+04   -2.73384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50457e+04   -2.21470e+06    4.37840e+05   -1.77686e+06    3.37742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.09425e+02   -3.45138e+01    3.99559e-06


DD  step 48704999  vol min/aver 0.674  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00026e+03    2.05608e+04    1.35524e+04    1.07975e+03   -3.15144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11535e+03    1.19536e+05    3.66241e+05   -2.15660e+04   -2.73336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52710e+04   -2.20872e+06    4.40535e+05   -1.76819e+06    3.37790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.09476e+02    1.83723e+02    3.94271e-06


DD  step 48709999  vol min/aver 0.692  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04566e+03    1.99956e+04    1.34503e+04    1.11648e+03   -3.28026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06046e+03    1.18956e+05    3.60058e+05   -2.15220e+04   -2.72909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50787e+04   -2.21213e+06    4.38397e+05   -1.77373e+06    3.37840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.08625e+02   -1.04736e+02    4.14458e-06


DD  step 48714999  vol min/aver 0.679  load imb.: force  5.5%  pme mesh/force 0.624
           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97030e+03    2.03756e+04    1.33596e+04    1.06959e+03   -3.21952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02733e+03    1.19049e+05    3.63488e+05   -2.15408e+04   -2.73194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50792e+04   -2.21128e+06    4.38870e+05   -1.77241e+06    3.37894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.08988e+02    5.81302e+01    3.98810e-06


DD  step 48719999  vol min/aver 0.615  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01947e+03    2.01916e+04    1.35491e+04    1.25622e+03   -3.24563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12550e+03    1.19405e+05    3.62585e+05   -2.15823e+04   -2.73016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51715e+04   -2.20969e+06    4.37900e+05   -1.77179e+06    3.37950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.09793e+02    2.82889e+01    3.92257e-06


DD  step 48724999  vol min/aver 0.631  load imb.: force  5.3%  pme mesh/force 0.634
           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95699e+03    2.01940e+04    1.36130e+04    1.23867e+03   -3.17390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13280e+03    1.19390e+05    3.62272e+05   -2.15535e+04   -2.73296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50375e+04   -2.21285e+06    4.37077e+05   -1.77577e+06    3.37997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.09235e+02    3.79402e+01    4.05386e-06


DD  step 48729999  vol min/aver 0.642  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03268e+03    2.00953e+04    1.35306e+04    1.12191e+03   -3.17414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09043e+03    1.19636e+05    3.61443e+05   -2.15192e+04   -2.73118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53401e+04   -2.21158e+06    4.37516e+05   -1.77407e+06    3.38049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.08570e+02   -8.40484e+01    4.18751e-06


DD  step 48734999  vol min/aver 0.634  load imb.: force  4.5%  pme mesh/force 0.613
           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34830e+03    2.03357e+04    1.35425e+04    1.19257e+03   -3.25794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98887e+03    1.19518e+05    3.64823e+05   -2.15590e+04   -2.73535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53127e+04   -2.21210e+06    4.38354e+05   -1.77375e+06    3.38102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.09341e+02    1.70692e+01    4.23637e-06


DD  step 48739999  vol min/aver 0.655  load imb.: force  3.9%  pme mesh/force 0.629
           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03342e+03    1.99933e+04    1.35812e+04    1.12998e+03   -3.13437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09473e+03    1.19688e+05    3.63053e+05   -2.15967e+04   -2.73374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51387e+04   -2.21276e+06    4.38519e+05   -1.77424e+06    3.38149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.10074e+02    6.29505e+01    4.03307e-06


DD  step 48744999  vol min/aver 0.668  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19047e+03    2.01289e+04    1.36530e+04    1.20165e+03   -3.20027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08985e+03    1.19687e+05    3.62968e+05   -2.15637e+04   -2.73080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52879e+04   -2.20936e+06    4.37384e+05   -1.77197e+06    3.38202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.09432e+02   -3.09224e+00    4.03313e-06


DD  step 48749999  vol min/aver 0.658  load imb.: force  5.3%  pme mesh/force 0.635
           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16382e+03    2.04252e+04    1.36754e+04    1.22619e+03   -3.16787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09677e+03    1.19273e+05    3.60825e+05   -2.15757e+04   -2.72802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50909e+04   -2.20899e+06    4.39156e+05   -1.76983e+06    3.38254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.09666e+02    1.33818e+01    4.07992e-06


DD  step 48754999  vol min/aver 0.690  load imb.: force  5.3%  pme mesh/force 0.686
           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32473e+03    2.00898e+04    1.36477e+04    1.23309e+03   -3.19787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11091e+03    1.19018e+05    3.63458e+05   -2.15684e+04   -2.73333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51594e+04   -2.21205e+06    4.38594e+05   -1.77346e+06    3.38304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10700e+02   -2.09524e+02    4.93056e+01    3.95751e-06


DD  step 48759999  vol min/aver 0.682  load imb.: force  5.6%  pme mesh/force 0.642
           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11044e+03    1.99686e+04    1.34986e+04    1.19603e+03   -3.21765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07575e+03    1.19308e+05    3.62233e+05   -2.15742e+04   -2.73406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51222e+04   -2.21434e+06    4.36624e+05   -1.77771e+06    3.38350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.09637e+02   -4.89468e+01    3.94493e-06


DD  step 48764999  vol min/aver 0.660  load imb.: force  5.3%  pme mesh/force 0.644
           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96101e+03    2.03128e+04    1.35371e+04    1.14719e+03   -3.33459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21695e+03    1.19463e+05    3.60301e+05   -2.15559e+04   -2.73045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52384e+04   -2.21216e+06    4.36673e+05   -1.77549e+06    3.38403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.09281e+02   -7.82488e+01    4.08341e-06


DD  step 48769999  vol min/aver 0.681  load imb.: force  5.4%  pme mesh/force 0.615
           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08150e+03    1.99897e+04    1.36136e+04    1.19747e+03   -3.20883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04200e+03    1.19621e+05    3.63230e+05   -2.15667e+04   -2.73283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52342e+04   -2.21160e+06    4.37850e+05   -1.77375e+06    3.38454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.09490e+02    2.84115e+01    4.12296e-06


DD  step 48774999  vol min/aver 0.660  load imb.: force  6.3%  pme mesh/force 0.661
           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17927e+03    2.02245e+04    1.34838e+04    1.22362e+03   -3.29613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04639e+03    1.19905e+05    3.61594e+05   -2.15146e+04   -2.72841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52306e+04   -2.20833e+06    4.37607e+05   -1.77073e+06    3.38504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.08481e+02   -3.72924e+01    4.13865e-06


DD  step 48779999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25836e+03    2.04086e+04    1.33345e+04    1.17532e+03   -3.23342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11465e+03    1.19724e+05    3.62193e+05   -2.15297e+04   -2.72960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53221e+04   -2.20883e+06    4.40629e+05   -1.76820e+06    3.38554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.08773e+02    8.43965e+00    3.92734e-06


DD  step 48784999  vol min/aver 0.621  load imb.: force  4.8%  pme mesh/force 0.622
           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21504e+03    1.98128e+04    1.36258e+04    1.18491e+03   -3.29478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14926e+03    1.19707e+05    3.63097e+05   -2.15681e+04   -2.73638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50447e+04   -2.21541e+06    4.36671e+05   -1.77874e+06    3.38603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.09518e+02   -6.16293e+01    4.00814e-06


DD  step 48789999  vol min/aver 0.643  load imb.: force  4.8%  pme mesh/force 0.622
           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99512e+03    2.00583e+04    1.35037e+04    1.11873e+03   -3.22493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13728e+03    1.19584e+05    3.62226e+05   -2.15546e+04   -2.73163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52303e+04   -2.21156e+06    4.39067e+05   -1.77249e+06    3.38655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11035e+02   -2.09255e+02    3.25357e+01    4.06418e-06


DD  step 48794999  vol min/aver 0.638  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30520e+03    1.99509e+04    1.33987e+04    1.15687e+03   -3.15151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01362e+03    1.19513e+05    3.61372e+05   -2.15674e+04   -2.73115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50655e+04   -2.21209e+06    4.36464e+05   -1.77563e+06    3.38705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09191e+02   -2.09505e+02   -2.04108e+01    3.95161e-06


DD  step 48799999  vol min/aver 0.639  load imb.: force  5.5%  pme mesh/force 0.626
           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95334e+03    1.98269e+04    1.37914e+04    1.21790e+03   -3.21407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14250e+03    1.19216e+05    3.61249e+05   -2.15101e+04   -2.72795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51152e+04   -2.20916e+06    4.35994e+05   -1.77317e+06    3.38757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08857e+02   -2.08393e+02   -7.26456e+01    3.97774e-06


DD  step 48804999  vol min/aver 0.687  load imb.: force  5.3%  pme mesh/force 0.625
           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09439e+03    2.01529e+04    1.37051e+04    1.21429e+03   -3.17310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16886e+03    1.19136e+05    3.61367e+05   -2.15564e+04   -2.72808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53479e+04   -2.20862e+06    4.36716e+05   -1.77191e+06    3.38810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.09290e+02    6.77176e+01    4.07128e-06


DD  step 48809999  vol min/aver 0.688  load imb.: force  4.7%  pme mesh/force 0.621
           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18732e+03    2.03461e+04    1.35582e+04    1.26518e+03   -3.13792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02616e+03    1.18413e+05    3.63062e+05   -2.15737e+04   -2.73500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51332e+04   -2.21472e+06    4.38860e+05   -1.77586e+06    3.38862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.09626e+02   -3.08467e+01    3.91340e-06


DD  step 48814999  vol min/aver 0.682  load imb.: force  5.2%  pme mesh/force 0.611
           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35146e+03    2.00966e+04    1.35287e+04    1.18759e+03   -3.27549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14898e+03    1.19152e+05    3.63156e+05   -2.15676e+04   -2.73361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52515e+04   -2.21258e+06    4.36627e+05   -1.77596e+06    3.38920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.09508e+02   -1.44436e+01    4.01567e-06


DD  step 48819999  vol min/aver 0.691  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03716e+03    2.02602e+04    1.36843e+04    1.06775e+03   -3.24637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06131e+03    1.19288e+05    3.65315e+05   -2.15355e+04   -2.73729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52495e+04   -2.21411e+06    4.38078e+05   -1.77603e+06    3.38966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.08886e+02    1.58288e+01    4.00499e-06


DD  step 48824999  vol min/aver 0.643  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18470e+03    1.95933e+04    1.35630e+04    1.21956e+03   -3.24603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17530e+03    1.19764e+05    3.59977e+05   -2.15096e+04   -2.72796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51308e+04   -2.21011e+06    4.37677e+05   -1.77243e+06    3.39017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08385e+02   -7.18209e+01    3.96909e-06


DD  step 48829999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92613e+03    2.00058e+04    1.36247e+04    1.22967e+03   -3.21185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23637e+03    1.19435e+05    3.63208e+05   -2.15449e+04   -2.73196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51545e+04   -2.21090e+06    4.38314e+05   -1.77258e+06    3.39064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.09068e+02    4.63838e+01    4.03353e-06


DD  step 48834999  vol min/aver 0.682  load imb.: force  4.3%  pme mesh/force 0.629
           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00346e+03    2.04219e+04    1.34217e+04    1.15089e+03   -3.26220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02980e+03    1.19278e+05    3.63700e+05   -2.15959e+04   -2.73273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51731e+04   -2.21141e+06    4.38938e+05   -1.77248e+06    3.39120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10944e+02   -2.10057e+02    6.10835e+01    4.00126e-06


DD  step 48839999  vol min/aver 0.666  load imb.: force  8.1%  pme mesh/force 0.681
           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05067e+03    2.00914e+04    1.35527e+04    1.12083e+03   -3.16352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18014e+03    1.19168e+05    3.63723e+05   -2.15797e+04   -2.73443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49988e+04   -2.21329e+06    4.37112e+05   -1.77617e+06    3.39172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.09743e+02    3.35945e+01    3.87296e-06


DD  step 48844999  vol min/aver 0.656  load imb.: force  5.2%  pme mesh/force 0.616
           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.44891e+03    1.97819e+04    1.35859e+04    1.18363e+03   -3.17477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97549e+03    1.19374e+05    3.61385e+05   -2.16077e+04   -2.73271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51321e+04   -2.21362e+06    4.38201e+05   -1.77542e+06    3.39219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.10287e+02   -2.88085e+01    3.90274e-06


DD  step 48849999  vol min/aver 0.634  load imb.: force  5.3%  pme mesh/force 0.635
           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35397e+03    1.99898e+04    1.34676e+04    1.15044e+03   -3.25519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00606e+03    1.19494e+05    3.61607e+05   -2.15062e+04   -2.73388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50886e+04   -2.21448e+06    4.38913e+05   -1.77557e+06    3.39271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.08318e+02   -9.31362e+01    4.08210e-06


DD  step 48854999  vol min/aver 0.643  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24814e+03    2.00661e+04    1.35961e+04    1.19493e+03   -3.25842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14504e+03    1.19371e+05    3.62295e+05   -2.15325e+04   -2.73126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51427e+04   -2.21100e+06    4.37032e+05   -1.77396e+06    3.39322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.08827e+02   -4.53773e+01    4.01604e-06


DD  step 48859999  vol min/aver 0.675  load imb.: force  5.5%  pme mesh/force 0.652
           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21409e+03    2.00979e+04    1.36281e+04    1.13570e+03   -3.22909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11042e+03    1.19308e+05    3.63148e+05   -2.15509e+04   -2.73310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51636e+04   -2.21208e+06    4.38691e+05   -1.77339e+06    3.39371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.09185e+02    1.17296e+00    3.95504e-06


DD  step 48864999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.56066e+03    2.01461e+04    1.35320e+04    1.13252e+03   -3.38784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81658e+03    1.19190e+05    3.62180e+05   -2.15359e+04   -2.73137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50389e+04   -2.21170e+06    4.37599e+05   -1.77410e+06    3.39424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.08894e+02   -1.30475e+02    4.01912e-06

Writing checkpoint, step 48865350 at Tue Jan 31 11:01:24 2023



DD  step 48869999  vol min/aver 0.684  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13324e+03    1.99031e+04    1.36440e+04    1.22738e+03   -3.23742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10740e+03    1.19365e+05    3.62443e+05   -2.15474e+04   -2.73297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52751e+04   -2.21265e+06    4.39450e+05   -1.77320e+06    3.39477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11306e+02   -2.09116e+02   -6.79060e+01    3.88332e-06


DD  step 48874999  vol min/aver 0.672  load imb.: force  5.2%  pme mesh/force 0.629
           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14031e+03    2.02403e+04    1.35648e+04    1.09693e+03   -3.17398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15882e+03    1.19563e+05    3.62096e+05   -2.15569e+04   -2.73171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50667e+04   -2.21152e+06    4.37976e+05   -1.77354e+06    3.39527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.09301e+02    5.90746e+01    3.92055e-06


DD  step 48879999  vol min/aver 0.641  load imb.: force  5.4%  pme mesh/force 0.642
           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15019e+03    2.00793e+04    1.35019e+04    1.22076e+03   -3.07553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14151e+03    1.19535e+05    3.63636e+05   -2.15632e+04   -2.73204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51577e+04   -2.21026e+06    4.37404e+05   -1.77286e+06    3.39584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.09422e+02    1.63954e+01    4.08261e-06


DD  step 48884999  vol min/aver 0.658  load imb.: force  9.5%  pme mesh/force 0.675
           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.42202e+03    2.01825e+04    1.34653e+04    1.19661e+03   -3.21787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87552e+03    1.18949e+05    3.65337e+05   -2.15539e+04   -2.73592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51571e+04   -2.21311e+06    4.36326e+05   -1.77678e+06    3.39634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09093e+02   -2.09242e+02    1.79242e+01    3.89463e-06


DD  step 48889999  vol min/aver 0.675  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22181e+03    1.98865e+04    1.35249e+04    1.14968e+03   -3.12223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12465e+03    1.19484e+05    3.62853e+05   -2.15705e+04   -2.73127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50624e+04   -2.21065e+06    4.34155e+05   -1.77650e+06    3.39691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07555e+02   -2.09565e+02    4.09620e+01    3.94713e-06


DD  step 48894999  vol min/aver 0.637  load imb.: force  3.9%  pme mesh/force 0.624
           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22419e+03    2.01517e+04    1.34441e+04    1.11453e+03   -3.20683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96967e+03    1.19557e+05    3.65282e+05   -2.15965e+04   -2.73623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51266e+04   -2.21317e+06    4.37320e+05   -1.77585e+06    3.39738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.10068e+02    6.14371e+01    3.98494e-06


DD  step 48899999  vol min/aver 0.625  load imb.: force  5.8%  pme mesh/force 0.627
           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05424e+03    2.01385e+04    1.33855e+04    1.17230e+03   -3.21201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05539e+03    1.19687e+05    3.62688e+05   -2.15917e+04   -2.73287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49875e+04   -2.21251e+06    4.37705e+05   -1.77480e+06    3.39790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.09975e+02   -3.33526e+01    4.14833e-06


DD  step 48904999  vol min/aver 0.651  load imb.: force  5.1%  pme mesh/force 0.633
           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17257e+03    2.02146e+04    1.36231e+04    1.26157e+03   -3.18908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08215e+03    1.19546e+05    3.63235e+05   -2.15759e+04   -2.73233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51350e+04   -2.21082e+06    4.37002e+05   -1.77382e+06    3.39840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.09669e+02    5.23490e+01    3.97229e-06


DD  step 48909999  vol min/aver 0.669  load imb.: force  5.1%  pme mesh/force 0.618
           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34322e+03    1.97830e+04    1.35178e+04    1.16830e+03   -3.33508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09323e+03    1.19487e+05    3.60421e+05   -2.15570e+04   -2.72958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50165e+04   -2.21164e+06    4.38219e+05   -1.77342e+06    3.39890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.09301e+02   -7.65768e+01    4.09789e-06


DD  step 48914999  vol min/aver 0.621  load imb.: force  4.3%  pme mesh/force 0.633
           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86319e+03    1.99036e+04    1.38410e+04    1.18058e+03   -3.24261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06055e+03    1.19818e+05    3.61964e+05   -2.15677e+04   -2.73017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50762e+04   -2.21028e+06    4.36355e+05   -1.77392e+06    3.39942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.09509e+02   -7.91182e+00    3.84930e-06


DD  step 48919999  vol min/aver 0.658  load imb.: force  4.4%  pme mesh/force 0.636
           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28304e+03    1.96812e+04    1.37606e+04    1.19271e+03   -3.30517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08172e+03    1.20430e+05    3.62667e+05   -2.15741e+04   -2.73269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49878e+04   -2.21149e+06    4.36990e+05   -1.77450e+06    3.39992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.09635e+02   -1.04381e+01    4.00498e-06


DD  step 48924999  vol min/aver 0.687  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98617e+03    1.97794e+04    1.35798e+04    1.17595e+03   -3.27986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09236e+03    1.20083e+05    3.64400e+05   -2.16050e+04   -2.73647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51203e+04   -2.21414e+06    4.36795e+05   -1.77734e+06    3.40042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.10233e+02    7.64416e+01    3.97063e-06


DD  step 48929999  vol min/aver 0.656  load imb.: force  4.9%  pme mesh/force 0.617
           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32829e+03    1.99802e+04    1.36166e+04    1.19798e+03   -3.27451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01175e+03    1.19662e+05    3.60489e+05   -2.15742e+04   -2.73080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50632e+04   -2.21230e+06    4.38131e+05   -1.77417e+06    3.40095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.09635e+02   -6.15225e+01    4.12670e-06


DD  step 48934999  vol min/aver 0.672  load imb.: force  6.4%  pme mesh/force 0.661
           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94071e+03    2.01304e+04    1.34526e+04    1.12925e+03   -3.22294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02796e+03    1.19912e+05    3.61595e+05   -2.15702e+04   -2.73080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50297e+04   -2.21138e+06    4.37397e+05   -1.77398e+06    3.40144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.09558e+02   -3.84526e+01    3.92130e-06


DD  step 48939999  vol min/aver 0.648  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07059e+03    2.00625e+04    1.36645e+04    1.20989e+03   -3.21182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11593e+03    1.19891e+05    3.61604e+05   -2.15640e+04   -2.73278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50529e+04   -2.21288e+06    4.38944e+05   -1.77394e+06    3.40197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10948e+02   -2.09438e+02   -6.42022e+01    4.08249e-06


DD  step 48944999  vol min/aver 0.692  load imb.: force  4.9%  pme mesh/force 0.627
           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28262e+03    1.98956e+04    1.33932e+04    1.13900e+03   -3.24705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14152e+03    1.19738e+05    3.64900e+05   -2.15883e+04   -2.73667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52914e+04   -2.21372e+06    4.36787e+05   -1.77693e+06    3.40249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.09909e+02    7.33434e+01    4.01702e-06


DD  step 48949999  vol min/aver 0.688  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94654e+03    1.97484e+04    1.36494e+04    1.12093e+03   -3.19193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20292e+03    1.20184e+05    3.63370e+05   -2.15424e+04   -2.73314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52374e+04   -2.21142e+06    4.36722e+05   -1.77470e+06    3.40295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.09019e+02    2.77017e+01    4.11201e-06


DD  step 48954999  vol min/aver 0.693  load imb.: force  4.8%  pme mesh/force 0.635
           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18623e+03    2.00726e+04    1.35101e+04    1.11276e+03   -3.23128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09581e+03    1.19661e+05    3.63026e+05   -2.15732e+04   -2.73216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53445e+04   -2.21096e+06    4.37271e+05   -1.77369e+06    3.40348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.09617e+02   -4.02464e+00    4.06172e-06


DD  step 48959999  vol min/aver 0.671  load imb.: force  4.6%  pme mesh/force 0.630
           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34933e+03    1.98432e+04    1.33970e+04    1.15841e+03   -3.13301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04604e+03    1.19750e+05    3.63990e+05   -2.15475e+04   -2.73347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51406e+04   -2.21148e+06    4.38582e+05   -1.77290e+06    3.40397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.09118e+02    2.07574e+01    3.95724e-06


DD  step 48964999  vol min/aver 0.669  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03113e+03    1.99500e+04    1.36603e+04    1.22225e+03   -3.20429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09118e+03    1.19822e+05    3.63934e+05   -2.15613e+04   -2.73576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51431e+04   -2.21367e+06    4.38740e+05   -1.77493e+06    3.40446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.09386e+02    1.38227e+01    3.96561e-06


DD  step 48969999  vol min/aver 0.658  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29949e+03    1.99429e+04    1.35952e+04    1.25678e+03   -3.26214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95686e+03    1.19121e+05    3.62825e+05   -2.15627e+04   -2.73192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51164e+04   -2.21163e+06    4.37418e+05   -1.77421e+06    3.40500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.09412e+02   -2.05030e+01    3.90778e-06


DD  step 48974999  vol min/aver 0.685  load imb.: force  4.4%  pme mesh/force 0.612
           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16664e+03    1.99186e+04    1.37234e+04    1.11689e+03   -3.27948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16531e+03    1.19731e+05    3.63697e+05   -2.15486e+04   -2.73371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51496e+04   -2.21187e+06    4.35511e+05   -1.77636e+06    3.40554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08516e+02   -2.09140e+02    5.56305e-01    3.87277e-06


DD  step 48979999  vol min/aver 0.677  load imb.: force  5.2%  pme mesh/force 0.637
           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08033e+03    2.03495e+04    1.36519e+04    1.29277e+03   -3.22367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06740e+03    1.19203e+05    3.63058e+05   -2.15248e+04   -2.73107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50348e+04   -2.21009e+06    4.38079e+05   -1.77201e+06    3.40603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.08679e+02   -1.84132e+01    4.02819e-06


DD  step 48984999  vol min/aver 0.678  load imb.: force  4.8%  pme mesh/force 0.630
           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27244e+03    1.98823e+04    1.36126e+04    1.16450e+03   -3.18813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99698e+03    1.18979e+05    3.63124e+05   -2.16299e+04   -2.73173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50217e+04   -2.21149e+06    4.37325e+05   -1.77417e+06    3.40651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.10719e+02    3.47388e+01    3.98087e-06


DD  step 48989999  vol min/aver 0.677  load imb.: force  4.8%  pme mesh/force 0.636
           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25855e+03    2.00206e+04    1.36416e+04    1.20014e+03   -3.18884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03690e+03    1.19365e+05    3.63338e+05   -2.15962e+04   -2.73337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50225e+04   -2.21227e+06    4.38205e+05   -1.77406e+06    3.40701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.10064e+02   -5.95227e+00    4.28483e-06


DD  step 48994999  vol min/aver 0.658  load imb.: force  7.1%  pme mesh/force 0.632
           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07052e+03    2.01513e+04    1.37618e+04    1.14749e+03   -3.32877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08127e+03    1.19283e+05    3.63037e+05   -2.15038e+04   -2.73132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51541e+04   -2.21046e+06    4.37677e+05   -1.77279e+06    3.40755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08272e+02   -2.62482e+01    4.06546e-06


DD  step 48999999  vol min/aver 0.652  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.37042e+03    1.99878e+04    1.36152e+04    1.17850e+03   -3.30212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.25298e+03    1.19208e+05    3.61990e+05   -2.15213e+04   -2.72968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53149e+04   -2.20959e+06    4.33732e+05   -1.77585e+06    3.40814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07256e+02   -2.08611e+02   -2.38580e+01    4.01350e-06


DD  step 49004999  vol min/aver 0.599  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20107e+03    1.99283e+04    1.34406e+04    1.19325e+03   -3.16456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18564e+03    1.18819e+05    3.65146e+05   -2.15634e+04   -2.73422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51864e+04   -2.21185e+06    4.37145e+05   -1.77470e+06    3.40861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.09426e+02    8.45179e+01    3.86435e-06


DD  step 49009999  vol min/aver 0.670  load imb.: force  4.9%  pme mesh/force 0.637
           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08233e+03    1.98818e+04    1.36746e+04    1.23020e+03   -3.23337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99183e+03    1.18779e+05    3.61726e+05   -2.14985e+04   -2.73050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51568e+04   -2.21171e+06    4.38258e+05   -1.77345e+06    3.40910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.08170e+02   -1.19718e+02    3.95304e-06


DD  step 49014999  vol min/aver 0.671  load imb.: force  5.5%  pme mesh/force 0.633
           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13250e+03    1.97888e+04    1.36366e+04    1.12380e+03   -3.26665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02187e+03    1.19182e+05    3.63307e+05   -2.15831e+04   -2.73421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51477e+04   -2.21372e+06    4.38544e+05   -1.77518e+06    3.40960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.09809e+02   -5.32684e+00    4.11418e-06


DD  step 49019999  vol min/aver 0.688  load imb.: force  4.7%  pme mesh/force 0.614
           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03452e+03    1.98962e+04    1.34208e+04    1.14489e+03   -3.22431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12556e+03    1.19019e+05    3.67238e+05   -2.15292e+04   -2.73975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51876e+04   -2.21544e+06    4.36202e+05   -1.77924e+06    3.41018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.08763e+02    6.27688e+01    3.95038e-06


DD  step 49024999  vol min/aver 0.700  load imb.: force  4.8%  pme mesh/force 0.606
           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08822e+03    2.06090e+04    1.35134e+04    1.17380e+03   -3.17097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06308e+03    1.18958e+05    3.63710e+05   -2.15787e+04   -2.73287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50682e+04   -2.21143e+06    4.41153e+05   -1.77028e+06    3.41066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.09723e+02    7.94320e+01    3.91187e-06


DD  step 49029999  vol min/aver 0.688  load imb.: force  5.0%  pme mesh/force 0.630
           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18576e+03    2.05231e+04    1.36182e+04    1.26334e+03   -3.16911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23862e+03    1.18710e+05    3.60938e+05   -2.15219e+04   -2.72910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50308e+04   -2.21029e+06    4.39851e+05   -1.77044e+06    3.41122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11590e+02   -2.08622e+02   -7.63862e+01    4.06977e-06


DD  step 49034999  vol min/aver 0.699  load imb.: force  5.5%  pme mesh/force 0.643
           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16996e+03    1.96484e+04    1.37437e+04    1.14526e+03   -3.13155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12326e+03    1.19533e+05    3.62774e+05   -2.15337e+04   -2.73348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49453e+04   -2.21306e+06    4.39039e+05   -1.77402e+06    3.41169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11015e+02   -2.08850e+02   -2.89282e+01    4.02190e-06


DD  step 49039999  vol min/aver 0.684  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96686e+03    2.00127e+04    1.36181e+04    1.13766e+03   -3.16559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07794e+03    1.19474e+05    3.63012e+05   -2.15617e+04   -2.73414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51325e+04   -2.21344e+06    4.38471e+05   -1.77497e+06    3.41223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.09393e+02   -3.91370e+00    4.09309e-06


DD  step 49044999  vol min/aver 0.685  load imb.: force  5.1%  pme mesh/force 0.631
           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02858e+03    2.03766e+04    1.34795e+04    1.22791e+03   -3.17263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15304e+03    1.19537e+05    3.66343e+05   -2.15311e+04   -2.73414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51753e+04   -2.20953e+06    4.36634e+05   -1.77289e+06    3.41278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.08799e+02    1.61587e+02    3.85509e-06


DD  step 49049999  vol min/aver 0.613  load imb.: force  5.2%  pme mesh/force 0.634
           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96473e+03    2.02459e+04    1.37049e+04    1.17173e+03   -3.31412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11467e+03    1.19298e+05    3.65031e+05   -2.15346e+04   -2.73610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51402e+04   -2.21328e+06    4.39251e+05   -1.77402e+06    3.41323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11165e+02   -2.08869e+02    6.51376e+01    4.01987e-06


DD  step 49054999  vol min/aver 0.682  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14616e+03    1.98845e+04    1.35539e+04    1.20337e+03   -3.18095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07292e+03    1.19237e+05    3.60926e+05   -2.15415e+04   -2.73130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52472e+04   -2.21275e+06    4.37164e+05   -1.77559e+06    3.41378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.09001e+02   -1.14688e+02    4.08282e-06


DD  step 49059999  vol min/aver 0.655  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12289e+03    2.01688e+04    1.35440e+04    1.10184e+03   -3.28215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15956e+03    1.20085e+05    3.65072e+05   -2.15741e+04   -2.73535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49424e+04   -2.21201e+06    4.39029e+05   -1.77298e+06    3.41428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.09634e+02    9.54748e+01    3.97395e-06


DD  step 49064999  vol min/aver 0.679  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10400e+03    1.99589e+04    1.35865e+04    1.15085e+03   -3.13003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09001e+03    1.19352e+05    3.62237e+05   -2.15412e+04   -2.73056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51546e+04   -2.21059e+06    4.38166e+05   -1.77243e+06    3.41483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.08996e+02    8.58884e+00    3.94719e-06


DD  step 49069999  vol min/aver 0.684  load imb.: force  5.6%  pme mesh/force 0.634
           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96106e+03    1.98726e+04    1.35307e+04    1.10695e+03   -3.21023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04708e+03    1.19625e+05    3.59082e+05   -2.15425e+04   -2.73061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51021e+04   -2.21404e+06    4.36629e+05   -1.77741e+06    3.41533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.09021e+02   -1.28744e+02    3.95174e-06


DD  step 49074999  vol min/aver 0.658  load imb.: force  4.7%  pme mesh/force 0.611
           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86073e+03    2.00225e+04    1.37473e+04    1.23240e+03   -3.34237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01762e+03    1.19615e+05    3.63007e+05   -2.15542e+04   -2.73112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51113e+04   -2.21040e+06    4.38114e+05   -1.77229e+06    3.41581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.09247e+02   -7.49120e+00    4.15792e-06


DD  step 49079999  vol min/aver 0.663  load imb.: force  4.8%  pme mesh/force 0.632
           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22811e+03    2.02570e+04    1.35438e+04    1.14327e+03   -3.27894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01035e+03    1.19367e+05    3.63489e+05   -2.15577e+04   -2.73304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51311e+04   -2.21170e+06    4.36808e+05   -1.77489e+06    3.41641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09434e+02   -2.09317e+02    1.90576e+01    3.94528e-06


DD  step 49084999  vol min/aver 0.700  load imb.: force  6.6%  pme mesh/force 0.634
           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21772e+03    1.97817e+04    1.35580e+04    1.26944e+03   -3.23813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07995e+03    1.19484e+05    3.64984e+05   -2.16249e+04   -2.73652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53024e+04   -2.21370e+06    4.38517e+05   -1.77518e+06    3.41689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10645e+02   -2.10621e+02    1.05184e+02    3.89224e-06


DD  step 49089999  vol min/aver 0.679  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11195e+03    1.99903e+04    1.37293e+04    1.15586e+03   -3.32935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06561e+03    1.19155e+05    3.61895e+05   -2.15332e+04   -2.73133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50704e+04   -2.21202e+06    4.38598e+05   -1.77342e+06    3.41735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.08840e+02   -3.53311e+01    3.89181e-06


DD  step 49094999  vol min/aver 0.671  load imb.: force  5.4%  pme mesh/force 0.635
           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18813e+03    2.01449e+04    1.34986e+04    1.13050e+03   -3.23588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94707e+03    1.19431e+05    3.62044e+05   -2.15660e+04   -2.73292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51277e+04   -2.21321e+06    4.37644e+05   -1.77557e+06    3.41789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.09477e+02   -5.98075e+01    3.86519e-06


DD  step 49099999  vol min/aver 0.687  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18836e+03    2.00837e+04    1.35900e+04    1.16476e+03   -3.12477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93713e+03    1.19325e+05    3.60536e+05   -2.15366e+04   -2.72918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49836e+04   -2.21104e+06    4.38225e+05   -1.77281e+06    3.41842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.08906e+02   -1.80488e+02    4.08602e-06


DD  step 49104999  vol min/aver 0.703  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99418e+03    1.99301e+04    1.36100e+04    1.11643e+03   -3.21363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08709e+03    1.19465e+05    3.61189e+05   -2.15508e+04   -2.73019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52301e+04   -2.21134e+06    4.37609e+05   -1.77373e+06    3.41886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.09182e+02   -4.14286e+01    3.97981e-06


DD  step 49109999  vol min/aver 0.700  load imb.: force  3.8%  pme mesh/force 0.630
           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22322e+03    2.01360e+04    1.37377e+04    1.13701e+03   -3.29250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00001e+03    1.19531e+05    3.63182e+05   -2.15572e+04   -2.73321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51242e+04   -2.21199e+06    4.37347e+05   -1.77464e+06    3.41941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.09306e+02    7.19781e+00    3.94223e-06


DD  step 49114999  vol min/aver 0.675  load imb.: force  4.6%  pme mesh/force 0.631
           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22855e+03    2.00077e+04    1.32760e+04    1.19138e+03   -3.09329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00097e+03    1.19756e+05    3.62565e+05   -2.15384e+04   -2.73333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49247e+04   -2.21301e+06    4.38514e+05   -1.77449e+06    3.41990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.08943e+02   -6.13048e+01    4.08670e-06


DD  step 49119999  vol min/aver 0.708  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29460e+03    2.00022e+04    1.36397e+04    1.14682e+03   -3.19484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05745e+03    1.19674e+05    3.63916e+05   -2.15379e+04   -2.73426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50214e+04   -2.21224e+06    4.41137e+05   -1.77110e+06    3.42046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.08933e+02    1.56076e+01    4.12497e-06


DD  step 49124999  vol min/aver 0.679  load imb.: force  7.4%  pme mesh/force 0.656
           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35657e+03    1.99649e+04    1.35203e+04    1.21248e+03   -3.24762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05663e+03    1.19810e+05    3.64326e+05   -2.15318e+04   -2.73553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52124e+04   -2.21285e+06    4.39527e+05   -1.77332e+06    3.42100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11361e+02   -2.08813e+02   -1.11807e+01    4.00380e-06


DD  step 49129999  vol min/aver 0.655  load imb.: force  4.8%  pme mesh/force 0.619
           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01210e+03    2.04688e+04    1.37027e+04    1.08892e+03   -3.21652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17636e+03    1.19677e+05    3.65248e+05   -2.16088e+04   -2.73450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51420e+04   -2.21081e+06    4.38491e+05   -1.77232e+06    3.42161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.10308e+02    1.58466e+02    3.91489e-06


DD  step 49134999  vol min/aver 0.667  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.36333e+03    2.04562e+04    1.34804e+04    1.15263e+03   -3.12288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09638e+03    1.19265e+05    3.64420e+05   -2.16065e+04   -2.73419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51542e+04   -2.21153e+06    4.37846e+05   -1.77368e+06    3.42211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.10263e+02    3.28423e+01    3.97755e-06


DD  step 49139999  vol min/aver 0.666  load imb.: force  4.9%  pme mesh/force 0.614
           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34373e+03    1.95358e+04    1.37577e+04    1.22865e+03   -3.30514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10217e+03    1.20159e+05    3.64728e+05   -2.15903e+04   -2.73292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49939e+04   -2.20997e+06    4.36208e+05   -1.77376e+06    3.42260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09009e+02   -2.09949e+02    1.11206e+02    3.89170e-06


DD  step 49144999  vol min/aver 0.655  load imb.: force  5.0%  pme mesh/force 0.639
           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03071e+03    1.99619e+04    1.37335e+04    1.26424e+03   -3.17333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12101e+03    1.19594e+05    3.64672e+05   -2.15972e+04   -2.73740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53177e+04   -2.21448e+06    4.37954e+05   -1.77653e+06    3.42308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.10082e+02    5.04186e+01    3.82400e-06


DD  step 49149999  vol min/aver 0.635  load imb.: force  4.9%  pme mesh/force 0.640
           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.21897e+03    2.02411e+04    1.36978e+04    1.18734e+03   -3.19074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07275e+03    1.19796e+05    3.60074e+05   -2.15217e+04   -2.73061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51986e+04   -2.21183e+06    4.37139e+05   -1.77469e+06    3.42364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.08618e+02   -1.45501e+02    3.91593e-06


DD  step 49154999  vol min/aver 0.683  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22184e+03    1.99214e+04    1.36838e+04    1.18587e+03   -3.21465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04121e+03    1.20029e+05    3.62613e+05   -2.15635e+04   -2.73390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50432e+04   -2.21294e+06    4.36994e+05   -1.77595e+06    3.42413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.09428e+02   -2.82580e+01    3.91108e-06


DD  step 49159999  vol min/aver 0.642  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35967e+03    2.03541e+04    1.34178e+04    1.16428e+03   -3.34601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97572e+03    1.19957e+05    3.61244e+05   -2.15475e+04   -2.72710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53646e+04   -2.20716e+06    4.38345e+05   -1.76881e+06    3.42466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.09119e+02    8.53249e+00    3.86668e-06


DD  step 49164999  vol min/aver 0.641  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30430e+03    1.98697e+04    1.37390e+04    1.18535e+03   -3.39898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96589e+03    1.19981e+05    3.62274e+05   -2.15578e+04   -2.73315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50438e+04   -2.21274e+06    4.37116e+05   -1.77563e+06    3.42512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.09317e+02   -4.40962e+01    4.07341e-06


DD  step 49169999  vol min/aver 0.674  load imb.: force  7.9%  pme mesh/force 0.695
           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.42277e+03    2.02460e+04    1.37100e+04    1.16620e+03   -3.31214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94390e+03    1.19298e+05    3.62245e+05   -2.15563e+04   -2.73335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52498e+04   -2.21293e+06    4.37096e+05   -1.77584e+06    3.42567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.09290e+02   -4.86491e+01    3.90457e-06


DD  step 49174999  vol min/aver 0.693  load imb.: force  5.1%  pme mesh/force 0.627
           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14186e+03    2.02272e+04    1.36045e+04    1.23045e+03   -3.27043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08615e+03    1.19941e+05    3.63130e+05   -2.15394e+04   -2.73296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53389e+04   -2.21107e+06    4.39430e+05   -1.77164e+06    3.42612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11292e+02   -2.08961e+02    1.80751e+01    3.97908e-06


DD  step 49179999  vol min/aver 0.674  load imb.: force  4.5%  pme mesh/force 0.604
           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22545e+03    1.99697e+04    1.37253e+04    1.12341e+03   -3.19304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01453e+03    1.19269e+05    3.63446e+05   -2.15408e+04   -2.73277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51635e+04   -2.21156e+06    4.37050e+05   -1.77451e+06    3.42664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.08989e+02    1.11813e+01    4.05148e-06


DD  step 49184999  vol min/aver 0.673  load imb.: force  4.4%  pme mesh/force 0.618
           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29696e+03    2.01719e+04    1.36200e+04    1.18878e+03   -3.19640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09035e+03    1.19763e+05    3.61356e+05   -2.15596e+04   -2.73145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49292e+04   -2.21179e+06    4.38374e+05   -1.77341e+06    3.42713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.09352e+02   -3.79376e+01    4.09399e-06


DD  step 49189999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.629
           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97686e+03    2.00513e+04    1.35976e+04    1.19097e+03   -3.26568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10009e+03    1.20036e+05    3.60305e+05   -2.15918e+04   -2.73030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50752e+04   -2.21182e+06    4.36382e+05   -1.77544e+06    3.42768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09133e+02   -2.09979e+02   -5.93657e+01    3.97606e-06


DD  step 49194999  vol min/aver 0.668  load imb.: force  4.6%  pme mesh/force 0.628
           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02839e+03    2.02917e+04    1.35440e+04    1.12377e+03   -3.22101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20547e+03    1.19929e+05    3.65314e+05   -2.15871e+04   -2.73551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52724e+04   -2.21161e+06    4.36189e+05   -1.77542e+06    3.42818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08996e+02   -2.09886e+02    1.01918e+02    3.92185e-06


DD  step 49199999  vol min/aver 0.640  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15607e+03    2.04477e+04    1.34856e+04    1.21523e+03   -3.34091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05633e+03    1.19970e+05    3.61216e+05   -2.15222e+04   -2.73060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53783e+04   -2.21053e+06    4.39242e+05   -1.77129e+06    3.42866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11159e+02   -2.08628e+02   -7.10912e+01    4.13774e-06


DD  step 49204999  vol min/aver 0.647  load imb.: force  5.9%  pme mesh/force 0.627
           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.41266e+03    2.03943e+04    1.34717e+04    1.14754e+03   -3.16996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02660e+03    1.19735e+05    3.64451e+05   -2.15065e+04   -2.73237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51378e+04   -2.20927e+06    4.38796e+05   -1.77048e+06    3.42923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.08324e+02    1.01382e+01    4.13995e-06


DD  step 49209999  vol min/aver 0.668  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.17373e+03    2.02129e+04    1.37111e+04    1.05669e+03   -3.27727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97176e+03    1.19831e+05    3.62994e+05   -2.15995e+04   -2.73479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53925e+04   -2.21332e+06    4.36305e+05   -1.77702e+06    3.42974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09078e+02   -2.10127e+02   -3.47291e+01    4.01870e-06


DD  step 49214999  vol min/aver 0.637  load imb.: force  4.6%  pme mesh/force 0.615
           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09991e+03    2.02276e+04    1.35460e+04    1.13232e+03   -3.18677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06158e+03    1.19842e+05    3.63192e+05   -2.15710e+04   -2.73546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50448e+04   -2.21407e+06    4.39483e+05   -1.77459e+06    3.43017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11329e+02   -2.09575e+02    1.24837e+01    4.12771e-06


DD  step 49219999  vol min/aver 0.677  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89315e+03    1.98659e+04    1.36432e+04    1.23997e+03   -3.18699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15113e+03    1.20171e+05    3.65294e+05   -2.15656e+04   -2.73774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51107e+04   -2.21412e+06    4.36699e+05   -1.77742e+06    3.43073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09357e+02   -2.09468e+02    5.60251e+01    4.16252e-06


DD  step 49224999  vol min/aver 0.652  load imb.: force  8.2%  pme mesh/force 0.679
           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.38744e+03    2.00907e+04    1.34489e+04    1.16116e+03   -3.24097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03348e+03    1.19967e+05    3.64575e+05   -2.15544e+04   -2.73537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52355e+04   -2.21226e+06    4.39352e+05   -1.77291e+06    3.43124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.09251e+02    2.32878e+01    4.11478e-06


DD  step 49229999  vol min/aver 0.651  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80995e+03    2.00662e+04    1.35476e+04    1.10861e+03   -3.26421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08835e+03    1.20233e+05    3.60189e+05   -2.15986e+04   -2.73190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53372e+04   -2.21338e+06    4.37866e+05   -1.77552e+06    3.43173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.10109e+02   -3.95369e+01    4.10093e-06


DD  step 49234999  vol min/aver 0.673  load imb.: force  4.9%  pme mesh/force 0.620
           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29137e+03    2.01697e+04    1.34834e+04    1.13158e+03   -3.20732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03089e+03    1.20062e+05    3.63322e+05   -2.15617e+04   -2.73470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51494e+04   -2.21283e+06    4.38598e+05   -1.77423e+06    3.43227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.09394e+02   -2.21689e+01    4.01909e-06


DD  step 49239999  vol min/aver 0.655  load imb.: force  4.0%  pme mesh/force 0.616
           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84369e+03    2.02736e+04    1.34532e+04    1.12319e+03   -3.09172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10827e+03    1.19996e+05    3.59468e+05   -2.15448e+04   -2.73016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52670e+04   -2.21226e+06    4.37510e+05   -1.77475e+06    3.43281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.09066e+02   -8.37310e+01    4.04089e-06


DD  step 49244999  vol min/aver 0.654  load imb.: force  4.4%  pme mesh/force 0.613
           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00111e+03    2.02263e+04    1.37269e+04    1.20618e+03   -3.26913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09457e+03    1.20218e+05    3.62571e+05   -2.15653e+04   -2.73280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51816e+04   -2.21141e+06    4.36387e+05   -1.77502e+06    3.43334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09136e+02   -2.09464e+02    9.32755e-01    3.94270e-06


DD  step 49249999  vol min/aver 0.645  load imb.: force  5.4%  pme mesh/force 0.644
           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11527e+03    1.99196e+04    1.37396e+04    1.23315e+03   -3.28441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14084e+03    1.20186e+05    3.62233e+05   -2.15396e+04   -2.73164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51008e+04   -2.21080e+06    4.36608e+05   -1.77419e+06    3.43383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.08966e+02   -5.90255e+01    3.96223e-06


DD  step 49254999  vol min/aver 0.662  load imb.: force  7.4%  pme mesh/force 0.658
           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20651e+03    1.96038e+04    1.37556e+04    1.19859e+03   -3.23837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03948e+03    1.20658e+05    3.61122e+05   -2.15973e+04   -2.73130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51624e+04   -2.21139e+06    4.36867e+05   -1.77452e+06    3.43435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.10085e+02   -2.06575e+01    4.12517e-06


DD  step 49259999  vol min/aver 0.672  load imb.: force  6.2%  pme mesh/force 0.657
           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84207e+03    2.00700e+04    1.35371e+04    1.16388e+03   -3.05342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07738e+03    1.20086e+05    3.60495e+05   -2.15631e+04   -2.73018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51989e+04   -2.21133e+06    4.37707e+05   -1.77362e+06    3.43482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.09421e+02   -7.60935e+01    4.14719e-06


DD  step 49264999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.46931e+03    2.02047e+04    1.36849e+04    1.17677e+03   -3.24674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11820e+03    1.19936e+05    3.63464e+05   -2.15549e+04   -2.73310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50291e+04   -2.21082e+06    4.40225e+05   -1.77059e+06    3.43539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11855e+02   -2.09262e+02    1.38836e+01    4.20241e-06


DD  step 49269999  vol min/aver 0.672  load imb.: force  6.1%  pme mesh/force 0.638
           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08876e+03    2.07695e+04    1.35960e+04    1.18749e+03   -3.22083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08662e+03    1.19724e+05    3.65076e+05   -2.15433e+04   -2.73229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52871e+04   -2.20824e+06    4.39561e+05   -1.76868e+06    3.43590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11385e+02   -2.09036e+02    6.77335e+01    3.92963e-06


DD  step 49274999  vol min/aver 0.673  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98600e+03    2.00035e+04    1.36658e+04    1.20162e+03   -3.25296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15970e+03    1.20396e+05    3.65642e+05   -2.15686e+04   -2.73899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51735e+04   -2.21458e+06    4.37679e+05   -1.77690e+06    3.43638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.09526e+02    6.14912e+01    4.00179e-06


DD  step 49279999  vol min/aver 0.674  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10486e+03    2.05474e+04    1.35115e+04    1.13086e+03   -3.22746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11372e+03    1.19889e+05    3.61604e+05   -2.15060e+04   -2.73032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53596e+04   -2.20979e+06    4.38107e+05   -1.77169e+06    3.43693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.08314e+02   -8.63428e+01    4.02986e-06


DD  step 49284999  vol min/aver 0.634  load imb.: force  4.6%  pme mesh/force 0.612
           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11905e+03    1.99844e+04    1.34601e+04    1.16458e+03   -3.14912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06189e+03    1.19827e+05    3.64580e+05   -2.15327e+04   -2.73438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49858e+04   -2.21188e+06    4.35355e+05   -1.77653e+06    3.43740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08405e+02   -2.08832e+02    4.51558e+01    3.96431e-06

Writing checkpoint, step 49287000 at Tue Jan 31 11:16:24 2023



DD  step 49289999  vol min/aver 0.668  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12254e+03    2.00292e+04    1.34707e+04    1.21980e+03   -3.23606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10894e+03    1.20374e+05    3.63703e+05   -2.16011e+04   -2.73721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48738e+04   -2.21515e+06    4.36864e+05   -1.77828e+06    3.43790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.10158e+02    1.91006e+00    4.05204e-06


DD  step 49294999  vol min/aver 0.682  load imb.: force  5.3%  pme mesh/force 0.621
           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.99224e+03    2.00542e+04    1.33593e+04    1.16436e+03   -3.20558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99566e+03    1.19856e+05    3.65269e+05   -2.15517e+04   -2.73854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50305e+04   -2.21558e+06    4.36292e+05   -1.77929e+06    3.43846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09069e+02   -2.09200e+02    1.24691e+01    4.01274e-06


DD  step 49299999  vol min/aver 0.662  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15089e+03    2.01975e+04    1.35686e+04    1.12182e+03   -3.28216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02292e+03    1.19845e+05    3.62514e+05   -2.14983e+04   -2.73262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49577e+04   -2.21202e+06    4.37764e+05   -1.77425e+06    3.43896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.08166e+02   -6.95541e+01    4.03323e-06


DD  step 49304999  vol min/aver 0.656  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27251e+03    1.99233e+04    1.36656e+04    1.17537e+03   -3.14176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08085e+03    1.20121e+05    3.63202e+05   -2.15455e+04   -2.73194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51012e+04   -2.21009e+06    4.36212e+05   -1.77388e+06    3.43949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.09078e+02   -1.49680e+01    4.25245e-06


DD  step 49309999  vol min/aver 0.685  load imb.: force  5.2%  pme mesh/force 0.622
           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.26542e+03    2.02252e+04    1.35497e+04    1.16085e+03   -3.18193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99640e+03    1.19849e+05    3.62798e+05   -2.15546e+04   -2.73200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52700e+04   -2.21063e+06    4.39468e+05   -1.77116e+06    3.43999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.09255e+02   -1.54528e+01    4.07366e-06


DD  step 49314999  vol min/aver 0.663  load imb.: force  4.8%  pme mesh/force 0.611
           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12487e+03    1.96952e+04    1.37702e+04    1.20444e+03   -3.21035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02329e+03    1.20337e+05    3.61150e+05   -2.15442e+04   -2.73327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51942e+04   -2.21352e+06    4.38618e+05   -1.77490e+06    3.44048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.09055e+02   -1.00855e+02    4.23839e-06


DD  step 49319999  vol min/aver 0.680  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32123e+03    2.01388e+04    1.37254e+04    1.15532e+03   -3.26314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06665e+03    1.20018e+05    3.62353e+05   -2.15135e+04   -2.73122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50801e+04   -2.21014e+06    4.39255e+05   -1.77089e+06    3.44108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11168e+02   -2.08460e+02   -2.35164e+01    4.24396e-06


DD  step 49324999  vol min/aver 0.664  load imb.: force  5.7%  pme mesh/force 0.645
           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.42141e+03    1.96395e+04    1.34824e+04    1.14766e+03   -3.22845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10737e+03    1.20235e+05    3.60150e+05   -2.15252e+04   -2.72947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50805e+04   -2.21096e+06    4.34635e+05   -1.77632e+06    3.44153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07895e+02   -2.08686e+02   -1.25893e+02    4.01136e-06


DD  step 49329999  vol min/aver 0.705  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09218e+03    1.98177e+04    1.37006e+04    1.24183e+03   -3.14502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21669e+03    1.19956e+05    3.65832e+05   -2.15455e+04   -2.73576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51176e+04   -2.21147e+06    4.38249e+05   -1.77323e+06    3.44203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.09079e+02    7.38567e+01    4.07504e-06


DD  step 49334999  vol min/aver 0.668  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87660e+03    1.98943e+04    1.36549e+04    1.14098e+03   -3.24131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13626e+03    1.19839e+05    3.63886e+05   -2.15765e+04   -2.73644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50966e+04   -2.21473e+06    4.37270e+05   -1.77746e+06    3.44256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.09682e+02    4.36038e+01    3.96974e-06


DD  step 49339999  vol min/aver 0.669  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15733e+03    2.02326e+04    1.36749e+04    1.15026e+03   -3.25845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03955e+03    1.19486e+05    3.64114e+05   -2.15495e+04   -2.73308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51735e+04   -2.21086e+06    4.38652e+05   -1.77221e+06    3.44307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10741e+02   -2.09158e+02    5.88633e+01    4.00938e-06


DD  step 49344999  vol min/aver 0.696  load imb.: force  5.3%  pme mesh/force 0.644
           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01032e+03    2.00535e+04    1.35961e+04    1.12388e+03   -3.20287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97940e+03    1.19587e+05    3.63442e+05   -2.15678e+04   -2.73459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52363e+04   -2.21333e+06    4.39840e+05   -1.77349e+06    3.44356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11583e+02   -2.09512e+02    1.98900e+01    4.08816e-06


DD  step 49349999  vol min/aver 0.677  load imb.: force  4.8%  pme mesh/force 0.618
           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96442e+03    2.01399e+04    1.33981e+04    1.20084e+03   -3.25920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14071e+03    1.19888e+05    3.61924e+05   -2.15369e+04   -2.73024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53597e+04   -2.21002e+06    4.38630e+05   -1.77139e+06    3.44413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.08912e+02    3.06532e+00    4.20073e-06


DD  step 49354999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.614
           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94092e+03    2.03533e+04    1.36136e+04    1.22926e+03   -3.21279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12202e+03    1.19869e+05    3.66954e+05   -2.15500e+04   -2.73805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52040e+04   -2.21252e+06    4.39648e+05   -1.77288e+06    3.44462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11447e+02   -2.09166e+02    1.15721e+02    3.97304e-06


DD  step 49359999  vol min/aver 0.685  load imb.: force  8.5%  pme mesh/force 0.680
           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31923e+03    2.02392e+04    1.35827e+04    1.14959e+03   -3.22831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11001e+03    1.19471e+05    3.61052e+05   -2.15163e+04   -2.73008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52698e+04   -2.21063e+06    4.38054e+05   -1.77257e+06    3.44517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.08514e+02   -5.17341e+01    4.11038e-06


DD  step 49364999  vol min/aver 0.673  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12225e+03    1.99859e+04    1.34950e+04    1.21300e+03   -3.16555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11782e+03    1.20248e+05    3.63826e+05   -2.15525e+04   -2.73480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51517e+04   -2.21236e+06    4.37612e+05   -1.77475e+06    3.44564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.09215e+02    4.31040e+01    3.98142e-06


DD  step 49369999  vol min/aver 0.674  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96579e+03    1.99352e+04    1.37259e+04    1.22873e+03   -3.32925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06164e+03    1.19958e+05    3.65364e+05   -2.15465e+04   -2.73471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51088e+04   -2.21123e+06    4.35620e+05   -1.77561e+06    3.44618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08593e+02   -2.09098e+02    9.26562e+01    3.91207e-06


DD  step 49374999  vol min/aver 0.656  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94901e+03    2.03182e+04    1.36737e+04    1.16048e+03   -3.31071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15985e+03    1.20314e+05    3.64067e+05   -2.16024e+04   -2.73409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50069e+04   -2.21135e+06    4.37663e+05   -1.77369e+06    3.44670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.10184e+02    1.05406e+02    4.02161e-06


DD  step 49379999  vol min/aver 0.675  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06706e+03    1.97833e+04    1.36900e+04    1.14508e+03   -3.26468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09680e+03    1.19682e+05    3.62122e+05   -2.15460e+04   -2.73252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52608e+04   -2.21248e+06    4.36071e+05   -1.77641e+06    3.44717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08913e+02   -2.09090e+02   -6.65642e+00    3.97802e-06


DD  step 49384999  vol min/aver 0.697  load imb.: force  5.0%  pme mesh/force 0.648
           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18785e+03    2.02753e+04    1.35764e+04    1.23171e+03   -3.19716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99070e+03    1.20129e+05    3.61083e+05   -2.15492e+04   -2.73044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52442e+04   -2.21047e+06    4.38976e+05   -1.77150e+06    3.44770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10970e+02   -2.09150e+02   -6.47234e+01    3.88588e-06


DD  step 49389999  vol min/aver 0.673  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24752e+03    2.03690e+04    1.34144e+04    1.15208e+03   -3.26828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17396e+03    1.19793e+05    3.65552e+05   -2.15505e+04   -2.73569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50266e+04   -2.21178e+06    4.37593e+05   -1.77419e+06    3.44829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.09176e+02    9.87854e+01    3.94195e-06


DD  step 49394999  vol min/aver 0.649  load imb.: force  4.7%  pme mesh/force 0.624
           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.41242e+03    2.02312e+04    1.35847e+04    1.21928e+03   -3.27933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95573e+03    1.19314e+05    3.64639e+05   -2.16272e+04   -2.73443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50941e+04   -2.21188e+06    4.39385e+05   -1.77250e+06    3.44874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.10667e+02    1.17263e+02    4.13517e-06


DD  step 49399999  vol min/aver 0.665  load imb.: force  4.9%  pme mesh/force 0.617
           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13463e+03    1.98594e+04    1.34870e+04    1.21029e+03   -3.23411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01614e+03    1.19782e+05    3.61187e+05   -2.15607e+04   -2.73225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51307e+04   -2.21324e+06    4.35442e+05   -1.77779e+06    3.44927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08466e+02   -2.09375e+02   -7.10047e+01    4.01612e-06


DD  step 49404999  vol min/aver 0.664  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30968e+03    1.97305e+04    1.35865e+04    1.17876e+03   -3.26500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04398e+03    1.19380e+05    3.60309e+05   -2.15480e+04   -2.73013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51625e+04   -2.21225e+06    4.36721e+05   -1.77553e+06    3.44976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.09128e+02   -1.16342e+02    4.02006e-06


DD  step 49409999  vol min/aver 0.650  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.33945e+03    1.99358e+04    1.36164e+04    1.13658e+03   -3.31887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09210e+03    1.19650e+05    3.61287e+05   -2.15743e+04   -2.72818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52216e+04   -2.20879e+06    4.39414e+05   -1.76938e+06    3.45027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11280e+02   -2.09638e+02   -4.25560e+01    4.13076e-06


DD  step 49414999  vol min/aver 0.662  load imb.: force  4.9%  pme mesh/force 0.632
           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10205e+03    1.99188e+04    1.33982e+04    1.19123e+03   -3.26362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14997e+03    1.20108e+05    3.64689e+05   -2.15796e+04   -2.73619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51932e+04   -2.21329e+06    4.36742e+05   -1.77654e+06    3.45079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.09742e+02    7.85654e+01    4.15508e-06


DD  step 49419999  vol min/aver 0.645  load imb.: force  5.4%  pme mesh/force 0.628
           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00594e+03    2.03939e+04    1.35719e+04    1.19399e+03   -3.31403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03070e+03    1.19117e+05    3.63125e+05   -2.15614e+04   -2.73388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51583e+04   -2.21316e+06    4.38136e+05   -1.77502e+06    3.45128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.09388e+02   -2.45552e+01    4.30350e-06


DD  step 49424999  vol min/aver 0.642  load imb.: force  5.0%  pme mesh/force 0.608
           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13199e+03    1.95320e+04    1.37320e+04    1.19867e+03   -3.31599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00673e+03    1.19360e+05    3.61344e+05   -2.15565e+04   -2.73490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49674e+04   -2.21650e+06    4.38486e+05   -1.77801e+06    3.45178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.09292e+02   -1.12999e+02    4.10155e-06


DD  step 49429999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.619
           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10622e+03    2.00323e+04    1.37557e+04    1.19106e+03   -3.22070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02683e+03    1.19514e+05    3.63485e+05   -2.16028e+04   -2.73488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.48071e+04   -2.21378e+06    4.37799e+05   -1.77598e+06    3.45231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.10191e+02    4.28252e+01    4.07710e-06


DD  step 49434999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.611
           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18142e+03    1.99113e+04    1.37189e+04    1.19651e+03   -3.31312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16866e+03    1.19045e+05    3.63263e+05   -2.15272e+04   -2.73355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52195e+04   -2.21269e+06    4.37696e+05   -1.77499e+06    3.45283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.08725e+02   -1.01342e+01    4.02258e-06


DD  step 49439999  vol min/aver 0.694  load imb.: force  5.3%  pme mesh/force 0.623
           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10218e+03    2.02415e+04    1.36929e+04    1.18945e+03   -3.16553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03401e+03    1.19476e+05    3.64317e+05   -2.15556e+04   -2.73321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52841e+04   -2.21059e+06    4.35915e+05   -1.77467e+06    3.45334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08801e+02   -2.09275e+02    3.26374e+01    3.90251e-06


DD  step 49444999  vol min/aver 0.658  load imb.: force  4.4%  pme mesh/force 0.615
           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06380e+03    2.01121e+04    1.36256e+04    1.18626e+03   -3.21739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96275e+03    1.19763e+05    3.64069e+05   -2.15806e+04   -2.73670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52289e+04   -2.21449e+06    4.36701e+05   -1.77779e+06    3.45386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.09761e+02    1.17123e+01    4.03641e-06


DD  step 49449999  vol min/aver 0.675  load imb.: force  5.8%  pme mesh/force 0.633
           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23657e+03    1.98329e+04    1.34863e+04    1.16373e+03   -3.20304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96083e+03    1.19758e+05    3.62602e+05   -2.15595e+04   -2.73469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52473e+04   -2.21416e+06    4.38118e+05   -1.77605e+06    3.45431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.09352e+02   -3.27415e+01    4.01017e-06


DD  step 49454999  vol min/aver 0.671  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08766e+03    2.01998e+04    1.37482e+04    1.20510e+03   -3.17913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98343e+03    1.19364e+05    3.61582e+05   -2.15665e+04   -2.73039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52076e+04   -2.21076e+06    4.37102e+05   -1.77365e+06    3.45486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.09486e+02   -7.75604e+00    4.06749e-06


DD  step 49459999  vol min/aver 0.656  load imb.: force  5.6%  pme mesh/force 0.629
           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18832e+03    2.00209e+04    1.35370e+04    1.15462e+03   -3.20145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09299e+03    1.19675e+05    3.59901e+05   -2.15460e+04   -2.72907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51905e+04   -2.21106e+06    4.37632e+05   -1.77342e+06    3.45533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.09089e+02   -1.05861e+02    4.15580e-06


DD  step 49464999  vol min/aver 0.667  load imb.: force  5.1%  pme mesh/force 0.625
           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82404e+03    2.01579e+04    1.37549e+04    1.21019e+03   -3.19506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05236e+03    1.19639e+05    3.61375e+05   -2.15999e+04   -2.73084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53328e+04   -2.21129e+06    4.36031e+05   -1.77526e+06    3.45591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08884e+02   -2.10136e+02    4.62529e+00    4.07328e-06


DD  step 49469999  vol min/aver 0.657  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.43287e+03    1.97682e+04    1.36445e+04    1.17664e+03   -3.25250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95244e+03    1.19392e+05    3.63993e+05   -2.15794e+04   -2.73489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49785e+04   -2.21338e+06    4.36998e+05   -1.77638e+06    3.45642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.09736e+02    1.48652e+01    4.02361e-06


DD  step 49474999  vol min/aver 0.680  load imb.: force  5.6%  pme mesh/force 0.632
           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22009e+03    1.99186e+04    1.37347e+04    1.16281e+03   -3.22428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00749e+03    1.19221e+05    3.62572e+05   -2.15951e+04   -2.73126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53367e+04   -2.21091e+06    4.35687e+05   -1.77522e+06    3.45694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08640e+02   -2.10042e+02    1.14335e+01    4.18055e-06


DD  step 49479999  vol min/aver 0.670  load imb.: force  4.2%  pme mesh/force 0.608
           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27773e+03    1.99978e+04    1.36821e+04    1.10953e+03   -3.17702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00615e+03    1.18892e+05    3.66085e+05   -2.15814e+04   -2.73744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52984e+04   -2.21385e+06    4.36299e+05   -1.77756e+06    3.45745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.09776e+02    4.63442e+01    4.00529e-06


DD  step 49484999  vol min/aver 0.691  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01366e+03    1.97345e+04    1.35143e+04    1.18062e+03   -3.06294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09077e+03    1.19692e+05    3.60061e+05   -2.15511e+04   -2.73055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50465e+04   -2.21283e+06    4.36942e+05   -1.77589e+06    3.45790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.09189e+02   -1.47509e+02    3.92660e-06


DD  step 49489999  vol min/aver 0.638  load imb.: force  4.2%  pme mesh/force 0.608
           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.35490e+03    1.95596e+04    1.36649e+04    1.16673e+03   -3.14394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03171e+03    1.19550e+05    3.65877e+05   -2.15729e+04   -2.73675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53273e+04   -2.21293e+06    4.36678e+05   -1.77626e+06    3.45842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.09610e+02    6.92077e+01    4.27862e-06


DD  step 49494999  vol min/aver 0.683  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34921e+03    2.02007e+04    1.37140e+04    1.20500e+03   -3.15610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02087e+03    1.18784e+05    3.67449e+05   -2.15123e+04   -2.73385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52659e+04   -2.20852e+06    4.37610e+05   -1.77092e+06    3.45898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.08436e+02    1.21476e+02    4.14699e-06


DD  step 49499999  vol min/aver 0.664  load imb.: force  4.5%  pme mesh/force 0.634
           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97623e+03    1.97481e+04    1.36534e+04    1.21374e+03   -3.22580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19744e+03    1.19268e+05    3.62945e+05   -2.15705e+04   -2.73296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52387e+04   -2.21251e+06    4.36451e+05   -1.77606e+06    3.45948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09181e+02   -2.09563e+02    1.61193e+01    3.97256e-06


DD  step 49504999  vol min/aver 0.707  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
       49505000    99010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01941e+03    2.01997e+04    1.36223e+04    1.18781e+03   -3.24910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16103e+03    1.19179e+05    3.60846e+05   -2.15326e+04   -2.72928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53309e+04   -2.21052e+06    4.38141e+05   -1.77238e+06    3.45999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.08829e+02   -5.82755e+01    4.19115e-06


DD  step 49509999  vol min/aver 0.666  load imb.: force  5.0%  pme mesh/force 0.630
           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96555e+03    2.02492e+04    1.34613e+04    1.11794e+03   -3.08604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14429e+03    1.19310e+05    3.63310e+05   -2.15399e+04   -2.73206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49746e+04   -2.21116e+06    4.38320e+05   -1.77284e+06    3.46048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.08972e+02    3.50874e+01    4.20715e-06


DD  step 49514999  vol min/aver 0.642  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19233e+03    2.04334e+04    1.34572e+04    1.19992e+03   -3.22896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94578e+03    1.19330e+05    3.63631e+05   -2.15911e+04   -2.73558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51151e+04   -2.21409e+06    4.37970e+05   -1.77612e+06    3.46101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.09964e+02    3.20334e+01    4.36892e-06


DD  step 49519999  vol min/aver 0.681  load imb.: force  4.4%  pme mesh/force 0.619
           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19104e+03    1.96818e+04    1.35326e+04    1.18206e+03   -3.15130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05965e+03    1.19506e+05    3.63757e+05   -2.15592e+04   -2.73728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52041e+04   -2.21587e+06    4.36250e+05   -1.77962e+06    3.46150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09039e+02   -2.09346e+02   -7.94677e+01    4.12385e-06


DD  step 49524999  vol min/aver 0.674  load imb.: force  7.6%  pme mesh/force 0.676
           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05784e+03    1.98722e+04    1.35302e+04    1.19047e+03   -3.22668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01198e+03    1.19349e+05    3.63256e+05   -2.15634e+04   -2.73201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51784e+04   -2.21136e+06    4.38935e+05   -1.77242e+06    3.46197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.09427e+02    8.16330e-01    4.16825e-06


DD  step 49529999  vol min/aver 0.658  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32310e+03    1.95009e+04    1.35337e+04    1.22474e+03   -3.29795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17412e+03    1.19343e+05    3.64685e+05   -2.15738e+04   -2.73488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51583e+04   -2.21281e+06    4.36580e+05   -1.77623e+06    3.46257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.09628e+02    6.46086e+01    4.14950e-06


DD  step 49534999  vol min/aver 0.673  load imb.: force  5.2%  pme mesh/force 0.652
           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18179e+03    1.97022e+04    1.37725e+04    1.20455e+03   -3.33867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90979e+03    1.19760e+05    3.66182e+05   -2.15867e+04   -2.74008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51714e+04   -2.21612e+06    4.37058e+05   -1.77906e+06    3.46303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.09880e+02    4.04689e+01    4.18655e-06


DD  step 49539999  vol min/aver 0.665  load imb.: force  4.6%  pme mesh/force 0.614
           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75776e+03    2.02932e+04    1.35913e+04    1.16408e+03   -3.31068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03538e+03    1.19670e+05    3.63818e+05   -2.15861e+04   -2.73463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51039e+04   -2.21310e+06    4.36401e+05   -1.77669e+06    3.46355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09146e+02   -2.09867e+02    3.95505e+01    4.05122e-06


DD  step 49544999  vol min/aver 0.676  load imb.: force  4.5%  pme mesh/force 0.636
           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19734e+03    2.00092e+04    1.33833e+04    1.14151e+03   -3.23155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11319e+03    1.20000e+05    3.61464e+05   -2.15650e+04   -2.73107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52302e+04   -2.21132e+06    4.37164e+05   -1.77416e+06    3.46407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.09458e+02    1.88602e+00    4.23359e-06


DD  step 49549999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.613
           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.15964e+03    1.95985e+04    1.36006e+04    1.20532e+03   -3.31498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07593e+03    1.20234e+05    3.62486e+05   -2.15654e+04   -2.73406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50876e+04   -2.21349e+06    4.37329e+05   -1.77616e+06    3.46459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.09466e+02   -5.01863e+00    4.08173e-06


DD  step 49554999  vol min/aver 0.670  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11682e+03    2.01740e+04    1.36539e+04    1.14438e+03   -3.19420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01770e+03    1.20108e+05    3.61871e+05   -2.15642e+04   -2.73024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52921e+04   -2.20962e+06    4.39123e+05   -1.77050e+06    3.46511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11074e+02   -2.09442e+02   -1.06250e+01    4.20442e-06


DD  step 49559999  vol min/aver 0.698  load imb.: force  4.9%  pme mesh/force 0.636
           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32831e+03    1.97361e+04    1.36554e+04    1.21905e+03   -3.26758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02988e+03    1.20081e+05    3.62407e+05   -2.15357e+04   -2.73076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52069e+04   -2.20990e+06    4.37002e+05   -1.77290e+06    3.46562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.08889e+02   -1.98372e+01    4.26075e-06


DD  step 49564999  vol min/aver 0.675  load imb.: force  4.9%  pme mesh/force 0.633
           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87506e+03    2.03183e+04    1.35073e+04    1.16304e+03   -3.18788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13898e+03    1.19833e+05    3.63231e+05   -2.16027e+04   -2.73377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51803e+04   -2.21232e+06    4.37893e+05   -1.77442e+06    3.46611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.10190e+02    3.20074e+01    4.31310e-06


DD  step 49569999  vol min/aver 0.660  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23312e+03    1.99622e+04    1.36136e+04    1.23620e+03   -3.21000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16567e+03    1.19581e+05    3.63245e+05   -2.15607e+04   -2.73408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51724e+04   -2.21264e+06    4.37703e+05   -1.77494e+06    3.46664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.09374e+02    1.24899e+00    4.17945e-06


DD  step 49574999  vol min/aver 0.665  load imb.: force  4.6%  pme mesh/force 0.622
           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12978e+03    1.99458e+04    1.33751e+04    1.19276e+03   -3.21277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13936e+03    1.19582e+05    3.65145e+05   -2.15418e+04   -2.73595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53288e+04   -2.21286e+06    4.35642e+05   -1.77722e+06    3.46719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08608e+02   -2.09008e+02    2.60850e+01    4.24016e-06


DD  step 49579999  vol min/aver 0.646  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16750e+03    1.98974e+04    1.34145e+04    1.20708e+03   -3.32605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14847e+03    1.19370e+05    3.65639e+05   -2.15760e+04   -2.73519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50766e+04   -2.21218e+06    4.38795e+05   -1.77338e+06    3.46765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10842e+02   -2.09670e+02    1.15925e+02    4.13661e-06


DD  step 49584999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.31740e+03    1.98438e+04    1.35190e+04    1.18831e+03   -3.22455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10319e+03    1.19935e+05    3.61087e+05   -2.15297e+04   -2.73100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51670e+04   -2.21159e+06    4.36518e+05   -1.77507e+06    3.46817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.08774e+02   -1.05454e+02    4.11974e-06


DD  step 49589999  vol min/aver 0.648  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07107e+03    1.97286e+04    1.37177e+04    1.10250e+03   -3.22951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28344e+03    1.19196e+05    3.63518e+05   -2.15863e+04   -2.73339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50003e+04   -2.21258e+06    4.36356e+05   -1.77623e+06    3.46869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.09871e+02    4.79511e+01    4.06486e-06


DD  step 49594999  vol min/aver 0.630  load imb.: force  5.6%  pme mesh/force 0.633
           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08541e+03    2.01704e+04    1.35601e+04    1.27558e+03   -3.14835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09269e+03    1.19674e+05    3.63712e+05   -2.15524e+04   -2.73396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52174e+04   -2.21188e+06    4.37608e+05   -1.77427e+06    3.46924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.09213e+02    6.19698e+01    4.15712e-06


DD  step 49599999  vol min/aver 0.600  load imb.: force  3.9%  pme mesh/force 0.626
           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12809e+03    2.03318e+04    1.35757e+04    1.16116e+03   -3.18392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04813e+03    1.19609e+05    3.66822e+05   -2.15935e+04   -2.73990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51261e+04   -2.21488e+06    4.37004e+05   -1.77787e+06    3.46978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.10011e+02    8.21723e+01    4.19519e-06


DD  step 49604999  vol min/aver 0.634  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16151e+03    2.00968e+04    1.32829e+04    1.11091e+03   -3.13816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04689e+03    1.19773e+05    3.64516e+05   -2.15823e+04   -2.73509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52273e+04   -2.21259e+06    4.37968e+05   -1.77462e+06    3.47027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.09794e+02    6.56931e+01    4.13995e-06


DD  step 49609999  vol min/aver 0.624  load imb.: force  4.6%  pme mesh/force 0.610
           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97272e+03    1.99581e+04    1.34574e+04    1.15928e+03   -3.19517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16898e+03    1.20051e+05    3.65119e+05   -2.15698e+04   -2.73510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53264e+04   -2.21165e+06    4.37022e+05   -1.77463e+06    3.47075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.09551e+02    1.22765e+02    4.11941e-06


DD  step 49614999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.632
           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01685e+03    2.03620e+04    1.34713e+04    1.15580e+03   -3.20990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09891e+03    1.19964e+05    3.59903e+05   -2.14982e+04   -2.72908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51114e+04   -2.21070e+06    4.39041e+05   -1.77166e+06    3.47126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11016e+02   -2.08163e+02   -1.12770e+02    4.22108e-06


DD  step 49619999  vol min/aver 0.626  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09262e+03    1.99892e+04    1.34745e+04    1.12613e+03   -3.07464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17470e+03    1.19564e+05    3.62952e+05   -2.15312e+04   -2.73312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54053e+04   -2.21195e+06    4.36347e+05   -1.77560e+06    3.47178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09108e+02   -2.08801e+02   -2.95870e+01    4.10726e-06


DD  step 49624999  vol min/aver 0.667  load imb.: force  5.3%  pme mesh/force 0.640
           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10505e+03    2.02154e+04    1.36173e+04    1.16588e+03   -3.21956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06625e+03    1.19745e+05    3.64203e+05   -2.16261e+04   -2.73403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50797e+04   -2.21168e+06    4.39730e+05   -1.77195e+06    3.47231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11504e+02   -2.10644e+02    1.09690e+02    4.04071e-06


DD  step 49629999  vol min/aver 0.668  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16214e+03    2.01498e+04    1.36329e+04    1.22659e+03   -3.23040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13500e+03    1.19475e+05    3.60934e+05   -2.15329e+04   -2.72789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51944e+04   -2.20874e+06    4.37540e+05   -1.77120e+06    3.47284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.08835e+02   -2.91402e+01    4.07016e-06


DD  step 49634999  vol min/aver 0.661  load imb.: force  5.3%  pme mesh/force 0.653
           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29103e+03    1.98781e+04    1.33872e+04    1.13514e+03   -3.10626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04016e+03    1.19768e+05    3.62836e+05   -2.15735e+04   -2.73547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50111e+04   -2.21481e+06    4.39219e+05   -1.77559e+06    3.47332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11142e+02   -2.09623e+02   -6.81094e+01    4.15654e-06


DD  step 49639999  vol min/aver 0.656  load imb.: force  5.1%  pme mesh/force 0.629
           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08034e+03    2.04773e+04    1.34809e+04    1.13075e+03   -3.16250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03930e+03    1.19560e+05    3.65274e+05   -2.15233e+04   -2.73542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49898e+04   -2.21208e+06    4.37813e+05   -1.77426e+06    3.47389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.08650e+02    5.87579e+01    4.04106e-06


DD  step 49644999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.640
           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25550e+03    1.98782e+04    1.34154e+04    1.15425e+03   -3.15205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12248e+03    1.19491e+05    3.64023e+05   -2.15748e+04   -2.73585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49866e+04   -2.21425e+06    4.36355e+05   -1.77789e+06    3.47438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.09649e+02   -3.04670e+01    4.27901e-06


DD  step 49649999  vol min/aver 0.665  load imb.: force  5.1%  pme mesh/force 0.645
           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95878e+03    1.95514e+04    1.34974e+04    1.10703e+03   -3.11303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10312e+03    1.19920e+05    3.63276e+05   -2.15967e+04   -2.73673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52984e+04   -2.21573e+06    4.37855e+05   -1.77787e+06    3.47486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.10073e+02    2.78898e+01    4.27714e-06


DD  step 49654999  vol min/aver 0.656  load imb.: force  6.8%  pme mesh/force 0.684
           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25798e+03    2.01402e+04    1.33921e+04    1.14440e+03   -3.19670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06464e+03    1.19399e+05    3.64628e+05   -2.15815e+04   -2.73398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53862e+04   -2.21134e+06    4.37023e+05   -1.77432e+06    3.47544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.09778e+02    6.13824e+01    4.17554e-06


DD  step 49659999  vol min/aver 0.665  load imb.: force  5.2%  pme mesh/force 0.639
           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09847e+03    2.03330e+04    1.37356e+04    1.10146e+03   -3.16602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04439e+03    1.19211e+05    3.62081e+05   -2.15125e+04   -2.73048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52942e+04   -2.21026e+06    4.35178e+05   -1.77508e+06    3.47598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08280e+02   -2.08440e+02   -3.70464e+01    4.18767e-06


DD  step 49664999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05303e+03    1.97197e+04    1.34933e+04    1.13865e+03   -3.25428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15386e+03    1.19763e+05    3.68132e+05   -2.15608e+04   -2.74042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51465e+04   -2.21464e+06    4.35719e+05   -1.77892e+06    3.47643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08663e+02   -2.09377e+02    1.90600e+02    4.19592e-06


DD  step 49669999  vol min/aver 0.681  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03480e+03    2.03576e+04    1.34858e+04    1.15166e+03   -3.29247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14704e+03    1.19581e+05    3.62289e+05   -2.15158e+04   -2.73092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52562e+04   -2.21042e+06    4.38137e+05   -1.77229e+06    3.47693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.08505e+02    2.34013e+00    4.17456e-06


DD  step 49674999  vol min/aver 0.656  load imb.: force  4.4%  pme mesh/force 0.612
           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12016e+03    2.00789e+04    1.35336e+04    1.18684e+03   -3.32506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13655e+03    1.19424e+05    3.60539e+05   -2.15708e+04   -2.73104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49653e+04   -2.21295e+06    4.37970e+05   -1.77498e+06    3.47743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.09569e+02   -4.13413e+01    4.04537e-06


DD  step 49679999  vol min/aver 0.639  load imb.: force  4.6%  pme mesh/force 0.623
           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95627e+03    1.99132e+04    1.35029e+04    1.22821e+03   -3.28329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07566e+03    1.19228e+05    3.63293e+05   -2.15704e+04   -2.73335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49647e+04   -2.21304e+06    4.35715e+05   -1.77732e+06    3.47797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08660e+02   -2.09562e+02    1.00614e+01    4.07086e-06


DD  step 49684999  vol min/aver 0.648  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08264e+03    2.02313e+04    1.37056e+04    1.11949e+03   -3.23222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09858e+03    1.19386e+05    3.62349e+05   -2.15929e+04   -2.73257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50026e+04   -2.21242e+06    4.36737e+05   -1.77568e+06    3.47852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.09999e+02   -1.42121e+01    4.11074e-06


DD  step 49689999  vol min/aver 0.691  load imb.: force  4.6%  pme mesh/force 0.622
           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13349e+03    1.99803e+04    1.37116e+04    1.18205e+03   -3.35868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09498e+03    1.19379e+05    3.61786e+05   -2.15390e+04   -2.73071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50677e+04   -2.21127e+06    4.37596e+05   -1.77368e+06    3.47904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08953e+02   -2.07889e+01    4.19011e-06


DD  step 49694999  vol min/aver 0.675  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.48762e+03    1.98178e+04    1.36903e+04    1.14840e+03   -3.18712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06424e+03    1.19646e+05    3.61661e+05   -2.15449e+04   -2.72984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50792e+04   -2.20998e+06    4.36853e+05   -1.77312e+06    3.47958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.09068e+02   -4.40149e+01    4.19190e-06


DD  step 49699999  vol min/aver 0.673  load imb.: force  5.2%  pme mesh/force 0.629
           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09968e+03    2.00081e+04    1.37013e+04    1.15249e+03   -3.18339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03186e+03    1.19644e+05    3.62747e+05   -2.15639e+04   -2.73351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51933e+04   -2.21268e+06    4.37315e+05   -1.77537e+06    3.48008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.09436e+02   -2.81671e+01    3.99425e-06


DD  step 49704999  vol min/aver 0.645  load imb.: force  4.2%  pme mesh/force 0.620
           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18327e+03    2.02408e+04    1.35493e+04    1.17297e+03   -3.18449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12452e+03    1.19252e+05    3.61179e+05   -2.15091e+04   -2.73007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50482e+04   -2.21102e+06    4.39348e+05   -1.77167e+06    3.48056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11233e+02   -2.08374e+02   -5.91237e+01    4.16254e-06

Writing checkpoint, step 49709100 at Tue Jan 31 11:31:24 2023



DD  step 49709999  vol min/aver 0.616  load imb.: force  5.2%  pme mesh/force 0.608
           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19909e+03    2.01139e+04    1.36183e+04    1.23439e+03   -3.12737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98416e+03    1.19261e+05    3.62891e+05   -2.15548e+04   -2.73355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52279e+04   -2.21270e+06    4.37971e+05   -1.77473e+06    3.48110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.09259e+02   -9.39750e+01    4.05984e-06


DD  step 49714999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.622
           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03111e+03    1.98370e+04    1.34922e+04    1.12521e+03   -3.21889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21103e+03    1.19876e+05    3.63394e+05   -2.15621e+04   -2.73294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50574e+04   -2.21170e+06    4.35105e+05   -1.77659e+06    3.48164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08228e+02   -2.09402e+02    2.27389e+01    4.13521e-06


DD  step 49719999  vol min/aver 0.659  load imb.: force  4.8%  pme mesh/force 0.629
           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25257e+03    2.01327e+04    1.36767e+04    1.16452e+03   -3.15916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03857e+03    1.19658e+05    3.63816e+05   -2.15274e+04   -2.73321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52057e+04   -2.21095e+06    4.37769e+05   -1.77319e+06    3.48214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.08728e+02    6.56433e+01    4.09078e-06


DD  step 49724999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98112e+03    2.00739e+04    1.37501e+04    1.14640e+03   -3.23581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09826e+03    1.19853e+05    3.62613e+05   -2.15646e+04   -2.73054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52170e+04   -2.20961e+06    4.35426e+05   -1.77418e+06    3.48268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08455e+02   -2.09450e+02    3.70452e+01    4.17174e-06


DD  step 49729999  vol min/aver 0.667  load imb.: force  5.1%  pme mesh/force 0.626
           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00831e+03    1.98946e+04    1.34400e+04    1.09938e+03   -3.24290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05214e+03    1.19878e+05    3.59091e+05   -2.15274e+04   -2.73068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51947e+04   -2.21380e+06    4.36427e+05   -1.77737e+06    3.48310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.08730e+02   -1.90729e+02    4.14515e-06


DD  step 49734999  vol min/aver 0.671  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03544e+03    2.01033e+04    1.36029e+04    1.20144e+03   -3.24175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03607e+03    1.19777e+05    3.64437e+05   -2.15800e+04   -2.73516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50738e+04   -2.21272e+06    4.40665e+05   -1.77205e+06    3.48363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.09749e+02    4.90577e+01    4.21465e-06


DD  step 49739999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07739e+03    2.01830e+04    1.35940e+04    1.21244e+03   -3.14598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14986e+03    1.19238e+05    3.62364e+05   -2.15273e+04   -2.72893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54164e+04   -2.20837e+06    4.38827e+05   -1.76954e+06    3.48411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.08727e+02    1.98775e+01    4.15094e-06


DD  step 49744999  vol min/aver 0.660  load imb.: force  4.8%  pme mesh/force 0.623
           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29641e+03    2.00973e+04    1.35690e+04    1.15750e+03   -3.22850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99300e+03    1.19878e+05    3.64469e+05   -2.15829e+04   -2.73501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51253e+04   -2.21224e+06    4.39468e+05   -1.77277e+06    3.48471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.09804e+02    6.33362e+01    4.22402e-06


DD  step 49749999  vol min/aver 0.681  load imb.: force  5.1%  pme mesh/force 0.630
           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.01350e+03    2.04233e+04    1.35410e+04    1.12300e+03   -3.24024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06680e+03    1.19686e+05    3.63316e+05   -2.16002e+04   -2.73444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51218e+04   -2.21299e+06    4.38148e+05   -1.77484e+06    3.48519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.10142e+02    4.26007e+01    4.10612e-06


DD  step 49754999  vol min/aver 0.648  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.30304e+03    1.99733e+04    1.36158e+04    1.17304e+03   -3.22135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08937e+03    1.19830e+05    3.60738e+05   -2.15647e+04   -2.73061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53192e+04   -2.21135e+06    4.37593e+05   -1.77376e+06    3.48573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.09452e+02   -5.00569e+01    4.08132e-06


DD  step 49759999  vol min/aver 0.622  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03951e+03    1.99782e+04    1.34942e+04    1.08419e+03   -3.13907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05131e+03    1.19801e+05    3.61601e+05   -2.15237e+04   -2.73136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52333e+04   -2.21174e+06    4.37414e+05   -1.77433e+06    3.48619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08658e+02   -5.66024e+01    4.13539e-06


DD  step 49764999  vol min/aver 0.666  load imb.: force  5.1%  pme mesh/force 0.631
           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14333e+03    2.05228e+04    1.37178e+04    1.18295e+03   -3.19859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14205e+03    1.19537e+05    3.63853e+05   -2.15453e+04   -2.73300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52204e+04   -2.21043e+06    4.38402e+05   -1.77203e+06    3.48674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.09075e+02    3.90556e+01    4.10782e-06


DD  step 49769999  vol min/aver 0.630  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.28884e+03    1.98160e+04    1.37855e+04    1.22951e+03   -3.22368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10029e+03    1.20474e+05    3.64123e+05   -2.15447e+04   -2.73477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52301e+04   -2.21149e+06    4.38156e+05   -1.77334e+06    3.48721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.09064e+02    4.28262e+01    4.14906e-06


DD  step 49774999  vol min/aver 0.663  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07199e+03    1.97633e+04    1.36955e+04    1.16889e+03   -3.24351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19946e+03    1.20261e+05    3.64475e+05   -2.15312e+04   -2.73633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51035e+04   -2.21337e+06    4.38954e+05   -1.77441e+06    3.48773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10954e+02   -2.08802e+02    3.38532e+01    4.06428e-06


DD  step 49779999  vol min/aver 0.634  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12170e+03    1.98338e+04    1.35956e+04    1.21090e+03   -3.21730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17890e+03    1.19966e+05    3.62232e+05   -2.15426e+04   -2.73355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50990e+04   -2.21307e+06    4.36835e+05   -1.77623e+06    3.48824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.09024e+02   -4.22560e+01    4.07352e-06


DD  step 49784999  vol min/aver 0.630  load imb.: force  5.4%  pme mesh/force 0.632
           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.22124e+03    2.02771e+04    1.34372e+04    1.14242e+03   -3.12909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98203e+03    1.19166e+05    3.66393e+05   -2.15132e+04   -2.73683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51434e+04   -2.21271e+06    4.37475e+05   -1.77524e+06    3.48879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.08454e+02    5.76321e+00    4.12515e-06


DD  step 49789999  vol min/aver 0.643  load imb.: force  5.3%  pme mesh/force 0.629
           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.49121e+03    2.01615e+04    1.34467e+04    1.12860e+03   -3.11563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91245e+03    1.19631e+05    3.62521e+05   -2.15320e+04   -2.73465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49470e+04   -2.21406e+06    4.39260e+05   -1.77480e+06    3.48931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11171e+02   -2.08818e+02   -8.03079e+01    4.12074e-06


DD  step 49794999  vol min/aver 0.652  load imb.: force  3.7%  pme mesh/force 0.629
           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95943e+03    2.02450e+04    1.36845e+04    1.18963e+03   -3.15905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01720e+03    1.19972e+05    3.61949e+05   -2.15133e+04   -2.73055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52959e+04   -2.20991e+06    4.36791e+05   -1.77311e+06    3.48985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.08456e+02   -4.00699e+01    4.00027e-06


DD  step 49799999  vol min/aver 0.670  load imb.: force  4.4%  pme mesh/force 0.626
           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11441e+03    1.98642e+04    1.36278e+04    1.22615e+03   -3.22102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06493e+03    1.20030e+05    3.61501e+05   -2.15681e+04   -2.73008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51902e+04   -2.21025e+06    4.37251e+05   -1.77300e+06    3.49033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.09518e+02   -1.31896e+01    4.14631e-06


DD  step 49804999  vol min/aver 0.653  load imb.: force  3.6%  pme mesh/force 0.633
           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23164e+03    1.98599e+04    1.36644e+04    1.14046e+03   -3.22272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.25941e+03    1.20184e+05    3.65191e+05   -2.16266e+04   -2.73819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51519e+04   -2.21436e+06    4.38470e+05   -1.77589e+06    3.49089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.10654e+02    5.70317e+01    4.00597e-06


DD  step 49809999  vol min/aver 0.683  load imb.: force  4.8%  pme mesh/force 0.633
           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06626e+03    2.01632e+04    1.33996e+04    1.19254e+03   -3.14098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14201e+03    1.20191e+05    3.64527e+05   -2.15672e+04   -2.73258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52950e+04   -2.20931e+06    4.36926e+05   -1.77238e+06    3.49141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.09500e+02    1.23079e+02    4.15486e-06


DD  step 49814999  vol min/aver 0.683  load imb.: force  4.6%  pme mesh/force 0.618
           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13560e+03    2.00890e+04    1.36941e+04    1.15955e+03   -3.35433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06114e+03    1.19895e+05    3.61653e+05   -2.15015e+04   -2.72922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53517e+04   -2.20903e+06    4.36887e+05   -1.77215e+06    3.49191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.08227e+02   -4.42491e+01    4.13360e-06


DD  step 49819999  vol min/aver 0.659  load imb.: force  4.7%  pme mesh/force 0.635
           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63028e+03    2.02670e+04    1.35070e+04    1.12989e+03   -3.19712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17760e+03    1.20113e+05    3.62174e+05   -2.15480e+04   -2.73357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52022e+04   -2.21312e+06    4.35762e+05   -1.77735e+06    3.49241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08694e+02   -2.09128e+02   -3.01698e+01    4.03930e-06


DD  step 49824999  vol min/aver 0.654  load imb.: force  4.8%  pme mesh/force 0.636
           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08365e+03    2.00769e+04    1.35354e+04    1.22641e+03   -3.27184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11426e+03    1.20114e+05    3.63525e+05   -2.15247e+04   -2.73258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52729e+04   -2.21043e+06    4.39098e+05   -1.77133e+06    3.49292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.08676e+02    2.70528e+01    4.15670e-06


DD  step 49829999  vol min/aver 0.655  load imb.: force  6.3%  pme mesh/force 0.644
           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12755e+03    2.00865e+04    1.32590e+04    1.18535e+03   -3.12200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07680e+03    1.19906e+05    3.61082e+05   -2.15261e+04   -2.72933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54058e+04   -2.20985e+06    4.40232e+05   -1.76961e+06    3.49344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.08704e+02   -5.42425e+01    4.24919e-06


DD  step 49834999  vol min/aver 0.677  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.32145e+03    1.98608e+04    1.36249e+04    1.18602e+03   -3.19709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04353e+03    1.19673e+05    3.62872e+05   -2.15282e+04   -2.73167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50009e+04   -2.21081e+06    4.37089e+05   -1.77372e+06    3.49396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.08744e+02   -6.09376e+01    4.18757e-06


DD  step 49839999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97022e+03    2.01774e+04    1.34807e+04    1.14061e+03   -3.17351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10369e+03    1.19728e+05    3.61010e+05   -2.15750e+04   -2.72813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54051e+04   -2.20886e+06    4.37671e+05   -1.77119e+06    3.49450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.09651e+02    2.17082e+01    4.19978e-06


DD  step 49844999  vol min/aver 0.676  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.43948e+03    2.00910e+04    1.34833e+04    1.20260e+03   -3.20270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93770e+03    1.19621e+05    3.61948e+05   -2.15598e+04   -2.72930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51711e+04   -2.20917e+06    4.38033e+05   -1.77114e+06    3.49499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.09357e+02   -3.94739e+01    4.03593e-06


DD  step 49849999  vol min/aver 0.666  load imb.: force  5.0%  pme mesh/force 0.631
           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16856e+03    2.01691e+04    1.36593e+04    1.15993e+03   -3.25024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05659e+03    1.19610e+05    3.64686e+05   -2.15731e+04   -2.73546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50350e+04   -2.21274e+06    4.37294e+05   -1.77545e+06    3.49551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.09615e+02    3.72402e+01    4.13488e-06


DD  step 49854999  vol min/aver 0.679  load imb.: force  4.5%  pme mesh/force 0.620
           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95999e+03    1.99786e+04    1.34420e+04    1.16637e+03   -3.09570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13637e+03    1.19703e+05    3.63486e+05   -2.15074e+04   -2.73523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52817e+04   -2.21368e+06    4.36871e+05   -1.77681e+06    3.49608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.08341e+02    2.62388e+01    4.28341e-06


DD  step 49859999  vol min/aver 0.691  load imb.: force  5.3%  pme mesh/force 0.629
           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.09540e+03    2.00796e+04    1.37379e+04    1.25798e+03   -3.18761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10140e+03    1.20470e+05    3.63991e+05   -2.15745e+04   -2.73421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52034e+04   -2.21104e+06    4.36774e+05   -1.77426e+06    3.49659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09410e+02   -2.09641e+02    7.63330e+01    3.91862e-06


DD  step 49864999  vol min/aver 0.671  load imb.: force  6.0%  pme mesh/force 0.648
           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05627e+03    1.97689e+04    1.33511e+04    1.15762e+03   -3.15118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14969e+03    1.20159e+05    3.67108e+05   -2.16084e+04   -2.73985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51463e+04   -2.21471e+06    4.35746e+05   -1.77896e+06    3.49707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08682e+02   -2.10300e+02    1.07039e+02    3.99200e-06


DD  step 49869999  vol min/aver 0.645  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.46934e+03    2.00090e+04    1.36947e+04    1.17844e+03   -3.19415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04109e+03    1.18990e+05    3.63139e+05   -2.15302e+04   -2.73019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50893e+04   -2.20931e+06    4.36811e+05   -1.77249e+06    3.49759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.08783e+02    1.78900e+01    4.20571e-06


DD  step 49874999  vol min/aver 0.654  load imb.: force  4.8%  pme mesh/force 0.622
           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25161e+03    2.05133e+04    1.36741e+04    1.19215e+03   -3.22228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13480e+03    1.19120e+05    3.61933e+05   -2.15692e+04   -2.72844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49625e+04   -2.20845e+06    4.36570e+05   -1.77188e+06    3.49808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.09539e+02   -2.23820e+01    4.03678e-06


DD  step 49879999  vol min/aver 0.698  load imb.: force  6.9%  pme mesh/force 0.655
           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97616e+03    2.00548e+04    1.34477e+04    1.25977e+03   -3.20655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.06667e+03    1.19718e+05    3.61809e+05   -2.16002e+04   -2.73420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51592e+04   -2.21451e+06    4.37072e+05   -1.77744e+06    3.49856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.10140e+02    1.85584e+01    4.04058e-06


DD  step 49884999  vol min/aver 0.682  load imb.: force  5.0%  pme mesh/force 0.611
           Step           Time
       49885000    99770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03248e+03    1.95406e+04    1.35721e+04    1.18923e+03   -3.23385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15767e+03    1.19822e+05    3.61849e+05   -2.15580e+04   -2.73325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51343e+04   -2.21375e+06    4.35859e+05   -1.77789e+06    3.49910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.09322e+02   -6.11669e+01    4.28818e-06


DD  step 49889999  vol min/aver 0.647  load imb.: force  5.5%  pme mesh/force 0.637
           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87796e+03    2.02596e+04    1.34682e+04    1.16292e+03   -3.30583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13140e+03    1.19550e+05    3.61826e+05   -2.15723e+04   -2.73022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51939e+04   -2.21063e+06    4.37895e+05   -1.77274e+06    3.49959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.09600e+02    1.12300e+01    4.26363e-06


DD  step 49894999  vol min/aver 0.648  load imb.: force  4.9%  pme mesh/force 0.647
           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20087e+03    2.00508e+04    1.34495e+04    1.17826e+03   -3.29893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10788e+03    1.19529e+05    3.60417e+05   -2.15193e+04   -2.72628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49403e+04   -2.20822e+06    4.40303e+05   -1.76792e+06    3.50009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11910e+02   -2.08571e+02   -4.01418e+01    4.27530e-06


DD  step 49899999  vol min/aver 0.671  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00925e+03    1.99160e+04    1.36010e+04    1.23223e+03   -3.17610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13142e+03    1.19664e+05    3.62904e+05   -2.15601e+04   -2.73540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49109e+04   -2.21477e+06    4.38048e+05   -1.77672e+06    3.50063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.09362e+02   -1.95484e+01    4.01861e-06


DD  step 49904999  vol min/aver 0.660  load imb.: force  5.2%  pme mesh/force 0.618
           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10017e+03    1.99223e+04    1.34844e+04    1.24529e+03   -3.05342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14302e+03    1.19847e+05    3.61213e+05   -2.15198e+04   -2.73048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51294e+04   -2.21096e+06    4.36570e+05   -1.77439e+06    3.50114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.08581e+02   -7.41413e+01    4.25834e-06


DD  step 49909999  vol min/aver 0.664  load imb.: force  4.9%  pme mesh/force 0.627
           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19542e+03    1.99248e+04    1.35059e+04    1.11590e+03   -3.15117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04604e+03    1.19657e+05    3.64033e+05   -2.15153e+04   -2.73294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52448e+04   -2.21088e+06    4.35195e+05   -1.77569e+06    3.50168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08292e+02   -2.08495e+02   -8.60852e+01    4.06931e-06


DD  step 49914999  vol min/aver 0.661  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11398e+03    1.97674e+04    1.36573e+04    1.12865e+03   -3.24965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95952e+03    1.19450e+05    3.61168e+05   -2.15918e+04   -2.73166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51018e+04   -2.21316e+06    4.36846e+05   -1.77631e+06    3.50219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.09977e+02   -7.59185e+01    4.09951e-06


DD  step 49919999  vol min/aver 0.661  load imb.: force  4.6%  pme mesh/force 0.623
           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.11229e+03    1.97773e+04    1.35762e+04    1.23211e+03   -3.19739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11053e+03    1.20010e+05    3.62582e+05   -2.15458e+04   -2.73731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50099e+04   -2.21665e+06    4.37278e+05   -1.77937e+06    3.50271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.09085e+02   -9.41563e+01    4.12896e-06


DD  step 49924999  vol min/aver 0.656  load imb.: force  4.6%  pme mesh/force 0.630
           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93299e+03    2.00399e+04    1.35318e+04    1.11182e+03   -3.08528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07910e+03    1.19449e+05    3.65314e+05   -2.16208e+04   -2.73677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53669e+04   -2.21366e+06    4.36677e+05   -1.77698e+06    3.50324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.10542e+02    1.35214e+02    4.13373e-06


DD  step 49929999  vol min/aver 0.646  load imb.: force  4.7%  pme mesh/force 0.630
           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98197e+03    1.98833e+04    1.35632e+04    1.15548e+03   -3.12063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17096e+03    1.19389e+05    3.65508e+05   -2.14945e+04   -2.73442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52090e+04   -2.21117e+06    4.36529e+05   -1.77464e+06    3.50376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.08092e+02    6.97969e+01    4.21082e-06


DD  step 49934999  vol min/aver 0.677  load imb.: force  4.7%  pme mesh/force 0.627
           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83679e+03    2.01699e+04    1.34250e+04    1.08183e+03   -3.15895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14891e+03    1.19578e+05    3.60312e+05   -2.15443e+04   -2.73064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51758e+04   -2.21262e+06    4.36779e+05   -1.77584e+06    3.50423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.09057e+02   -4.86222e+01    4.14350e-06


DD  step 49939999  vol min/aver 0.667  load imb.: force  5.0%  pme mesh/force 0.648
           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.34891e+03    2.02561e+04    1.34970e+04    1.22325e+03   -3.27652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09567e+03    1.19271e+05    3.63794e+05   -2.15410e+04   -2.73461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49747e+04   -2.21297e+06    4.38449e+05   -1.77452e+06    3.50481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.08993e+02   -1.92312e+01    4.18677e-06


DD  step 49944999  vol min/aver 0.657  load imb.: force  5.2%  pme mesh/force 0.633
           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03078e+03    2.02976e+04    1.34903e+04    1.17104e+03   -3.21510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09126e+03    1.19151e+05    3.64902e+05   -2.15454e+04   -2.73606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52464e+04   -2.21344e+06    4.39857e+05   -1.77358e+06    3.50529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11595e+02   -2.09077e+02    8.31693e+01    4.25457e-06


DD  step 49949999  vol min/aver 0.684  load imb.: force  4.6%  pme mesh/force 0.613
           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.29904e+03    2.03473e+04    1.35022e+04    1.16065e+03   -3.17466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01481e+03    1.19629e+05    3.62346e+05   -2.16014e+04   -2.73266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52260e+04   -2.21192e+06    4.38742e+05   -1.77317e+06    3.50580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.10164e+02    1.06852e+01    4.31851e-06


DD  step 49954999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.637
           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07299e+03    2.01196e+04    1.35383e+04    1.19003e+03   -3.14586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10561e+03    1.19371e+05    3.61889e+05   -2.15497e+04   -2.73025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52794e+04   -2.21038e+06    4.37687e+05   -1.77269e+06    3.50632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.09160e+02    8.44131e-01    4.16176e-06


DD  step 49959999  vol min/aver 0.663  load imb.: force  4.9%  pme mesh/force 0.631
           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20150e+03    2.03176e+04    1.35657e+04    1.22168e+03   -3.23938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03060e+03    1.19641e+05    3.62709e+05   -2.15346e+04   -2.73170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50793e+04   -2.21070e+06    4.37784e+05   -1.77292e+06    3.50686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.08868e+02   -5.90363e-01    4.24407e-06


DD  step 49964999  vol min/aver 0.643  load imb.: force  5.0%  pme mesh/force 0.639
           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.13611e+03    1.99232e+04    1.33955e+04    1.18530e+03   -3.15309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05502e+03    1.19298e+05    3.62185e+05   -2.15847e+04   -2.73333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50825e+04   -2.21380e+06    4.37343e+05   -1.77646e+06    3.50733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.09840e+02   -1.52683e+01    4.23539e-06


DD  step 49969999  vol min/aver 0.655  load imb.: force  5.0%  pme mesh/force 0.626
           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.18323e+03    2.02590e+04    1.35340e+04    1.15579e+03   -3.13006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17940e+03    1.19544e+05    3.65333e+05   -2.15494e+04   -2.73457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52510e+04   -2.21081e+06    4.37980e+05   -1.77283e+06    3.50786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.09155e+02    9.81683e+01    4.10419e-06


DD  step 49974999  vol min/aver 0.674  load imb.: force  8.4%  pme mesh/force 0.689
           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24590e+03    2.02124e+04    1.35519e+04    1.22920e+03   -3.19447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17717e+03    1.19221e+05    3.59973e+05   -2.15476e+04   -2.72800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52134e+04   -2.20992e+06    4.36741e+05   -1.77317e+06    3.50843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.09119e+02   -1.15161e+02    4.02347e-06


DD  step 49979999  vol min/aver 0.684  load imb.: force  7.2%  pme mesh/force 0.667
           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.25600e+03    1.97902e+04    1.34116e+04    1.17815e+03   -3.17895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12780e+03    1.19371e+05    3.61672e+05   -2.15571e+04   -2.73141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50648e+04   -2.21228e+06    4.37841e+05   -1.77444e+06    3.50890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.09304e+02    2.05384e+01    4.14181e-06


DD  step 49984999  vol min/aver 0.661  load imb.: force  5.5%  pme mesh/force 0.645
           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93593e+03    1.98193e+04    1.36836e+04    1.29340e+03   -3.20964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19807e+03    1.19960e+05    3.63023e+05   -2.15708e+04   -2.73499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50503e+04   -2.21380e+06    4.37336e+05   -1.77647e+06    3.50939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.09571e+02    3.40643e+01    4.13280e-06


DD  step 49989999  vol min/aver 0.686  load imb.: force  5.1%  pme mesh/force 0.613
           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.07620e+03    1.99257e+04    1.34961e+04    1.13387e+03   -3.10100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05919e+03    1.19342e+05    3.61632e+05   -2.15577e+04   -2.73256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.49152e+04   -2.21364e+06    4.37657e+05   -1.77598e+06    3.50990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.09316e+02   -7.22470e+01    4.18858e-06


DD  step 49994999  vol min/aver 0.641  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10502e+03    2.02911e+04    1.35727e+04    1.18394e+03   -3.22960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02807e+03    1.19226e+05    3.63255e+05   -2.15570e+04   -2.73420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50780e+04   -2.21325e+06    4.38381e+05   -1.77487e+06    3.51043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.09302e+02   -8.09850e+00    4.14507e-06


DD  step 49999999  vol min/aver 0.676  load imb.: force  4.6%  pme mesh/force 0.617
           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06792e+03    2.04131e+04    1.34107e+04    1.15733e+03   -3.12895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14076e+03    1.19247e+05    3.62595e+05   -2.16048e+04   -2.73258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50931e+04   -2.21218e+06    4.38119e+05   -1.77406e+06    3.51095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.10230e+02    2.49524e+01    4.38165e-06


DD  step 50004999  vol min/aver 0.618  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.27212e+03    2.02983e+04    1.36091e+04    1.24725e+03   -3.22991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03567e+03    1.19280e+05    3.61998e+05   -2.15372e+04   -2.72946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.53189e+04   -2.20917e+06    4.38543e+05   -1.77062e+06    3.51145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.08919e+02   -1.43901e+01    4.19011e-06


DD  step 50009999  vol min/aver 0.661  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97200e+03    2.00825e+04    1.34582e+04    1.13436e+03   -3.05091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15268e+03    1.19717e+05    3.63600e+05   -2.15504e+04   -2.73484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51732e+04   -2.21315e+06    4.39470e+05   -1.77368e+06    3.51198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11320e+02   -2.09174e+02    2.77543e+01    4.18139e-06


DD  step 50014999  vol min/aver 0.611  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.05862e+03    1.96833e+04    1.34406e+04    1.14810e+03   -3.13091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05086e+03    1.19516e+05    3.61609e+05   -2.15413e+04   -2.73199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51437e+04   -2.21301e+06    4.35458e+05   -1.77755e+06    3.51248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08478e+02   -2.08997e+02   -1.21674e+02    4.20534e-06


DD  step 50019999  vol min/aver 0.669  load imb.: force  5.1%  pme mesh/force 0.617
           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.24876e+03    2.01915e+04    1.33069e+04    1.19078e+03   -3.20861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02581e+03    1.19907e+05    3.64266e+05   -2.15898e+04   -2.73705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51563e+04   -2.21455e+06    4.37724e+05   -1.77683e+06    3.51304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.09938e+02   -9.20029e+00    4.21045e-06


DD  step 50024999  vol min/aver 0.640  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14710e+03    2.01717e+04    1.34082e+04    1.19916e+03   -3.21577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10662e+03    1.19346e+05    3.62688e+05   -2.15262e+04   -2.73018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52401e+04   -2.20961e+06    4.38009e+05   -1.77160e+06    3.51351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.08706e+02    2.28339e+00    4.26206e-06


DD  step 50029999  vol min/aver 0.633  load imb.: force  5.9%  pme mesh/force 0.647
           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20892e+03    2.02482e+04    1.36437e+04    1.17442e+03   -3.19930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02097e+03    1.19486e+05    3.64813e+05   -2.15851e+04   -2.73487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51957e+04   -2.21186e+06    4.38441e+05   -1.77342e+06    3.51399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.09849e+02    4.21025e+01    4.07679e-06


DD  step 50034999  vol min/aver 0.648  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89119e+03    2.00137e+04    1.35707e+04    1.29411e+03   -3.31077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18690e+03    1.19910e+05    3.60219e+05   -2.15468e+04   -2.73073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.52340e+04   -2.21227e+06    4.36584e+05   -1.77569e+06    3.51455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.09104e+02   -7.49038e+01    4.12938e-06


DD  step 50039999  vol min/aver 0.632  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91044e+03    1.98804e+04    1.35434e+04    1.18595e+03   -3.29723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.24023e+03    1.19631e+05    3.63069e+05   -2.15899e+04   -2.73385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50549e+04   -2.21322e+06    4.38020e+05   -1.77520e+06    3.51501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.09941e+02   -1.29174e+01    4.10930e-06


DD  step 50044999  vol min/aver 0.669  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90902e+03    1.98864e+04    1.34502e+04    1.24764e+03   -3.28962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09123e+03    1.19813e+05    3.63788e+05   -2.16062e+04   -2.73644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51777e+04   -2.21498e+06    4.38635e+05   -1.77634e+06    3.51555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.10258e+02    6.07506e+01    4.12092e-06


DD  step 50049999  vol min/aver 0.675  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
       50050000   100100.00000

Writing checkpoint, step 50050000 at Tue Jan 31 11:43:31 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19791e+03    2.02499e+04    1.35577e+04    1.14379e+03   -3.22363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04792e+03    1.19232e+05    3.61513e+05   -2.15074e+04   -2.72891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.50587e+04   -2.20964e+06    4.35080e+05   -1.77456e+06    3.51610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08210e+02   -2.08341e+02   -8.45595e+01    4.13416e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 3293251 steps using 32933 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.12851e+03    2.00699e+04    1.35854e+04    1.17681e+03   -3.23142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07753e+03    1.19454e+05    3.62983e+05   -2.15578e+04   -2.73291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.51460e+04   -2.21208e+06    4.37615e+05   -1.77446e+06    3.34713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.09319e+02   -9.51201e-02    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.34286e+01    1.34286e+01    9.49545e+00

   Total Virial (kJ/mol)
    1.45877e+05   -2.07729e+01    5.50637e+01
   -1.86264e+01    1.45964e+05    2.16026e+01
    5.42238e+01    1.94921e+01    1.45793e+05

   Pressure (bar)
   -5.66539e-01   -3.96727e-01   -1.48191e+00
   -4.38355e-01   -1.80754e+00   -1.19415e+00
   -1.46563e+00   -1.15322e+00    2.08872e+00

      T-Protein  T-non-Protein
    3.10075e+02    3.10001e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check         4719484.900994    42475364.109     0.3
 NxN QSTab Elec. + LJ [F]         161711332.161096  6630164618.605    51.5
 NxN QSTab Elec. + LJ [V&F]         1633475.983632    96375083.034     0.7
 NxN LJ [F]                           10455.539936      345032.818     0.0
 NxN LJ [V&F]                           106.136464        4563.868     0.0
 NxN QSTab Elec. [F]              146747033.721496  4989399146.531    38.7
 NxN QSTab Elec. [V&F]              1482319.647248    60775105.537     0.5
 1,4 nonbonded interactions           75122.348561     6761011.370     0.1
 Calc Weights                       1655876.242059    59611544.714     0.5
 Spread Q Bspline                  35325359.830592    70650719.661     0.5
 Gather F Bspline                  35325359.830592   211952158.984     1.6
 3D-FFT                            74862645.217512   598901161.740     4.7
 Solve PME                           185895.410048    11897306.243     0.1
 Reset In Box                         11039.003992       33117.012     0.0
 CG-CoM                               11039.339198       33118.018     0.0
 Bonds                                14734.004974      869306.293     0.0
 Propers                              65087.812764    14905109.123     0.1
 Impropers                             4623.724404      961734.676     0.0
 Virial                               58041.402218     1044745.240     0.0
 Stop-CM                               5519.669599       55196.696     0.0
 Calc-Ekin                           110392.051156     2980585.381     0.0
 Lincs                                14009.489754      840569.385     0.0
 Lincs-Mat                            70778.550492      283114.202     0.0
 Constraint-V                        551616.249249     4412929.994     0.0
 Constraint-Vir                       53760.822870     1290259.749     0.0
 Settle                              174532.423247    56373972.709     0.4
 CMAP                                  1840.927309     3129576.425     0.0
 Urey-Bradley                         51964.207529     9509449.978     0.1
-----------------------------------------------------------------------------
 Total                                             12876035602.096   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 446143.9


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 5.0%.
 The balanceable part of the MD step is 86%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 4.3%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.627
 Part of the total run time spent waiting due to PP/PME imbalance: 8.3 %

NOTE: 8.3 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 192 MPI ranks doing PP, and
on 64 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       192    1      65865      93.970      44119.603   1.0
 DD comm. load        192    1      65776       0.709        332.882   0.0
 DD comm. bounds      192    1      65683       5.822       2733.703   0.1
 Send X to PME        192    1    3293251      18.328       8605.212   0.2
 Neighbor search      192    1      65866     256.893     120613.382   2.7
 Comm. coord.         192    1    3227385     272.701     128035.653   2.9
 Force                192    1    3293251    5598.511    2628551.569  59.8
 Wait + Comm. F       192    1    3293251     444.929     208898.047   4.7
 PME mesh *            64    1    3293251    3708.662     580416.710  13.2
 PME wait for PP *                           3318.589     519369.225  11.8
 Wait + Recv. PME F   192    1    3293251      21.931      10296.840   0.2
 NB X/F buffer ops.   192    1    9748021     102.051      47914.073   1.1
 Write traj.          192    1        666       0.684        321.087   0.0
 Update               192    1    3293251      26.914      12636.422   0.3
 Constraints          192    1    3293251      62.820      29494.682   0.7
 Comm. energies       192    1     329326      89.120      41842.573   1.0
 Rest                                          31.873      14964.867   0.3
-----------------------------------------------------------------------------
 Total                                       7027.257    4399147.461 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       64    1    6586502     740.941     115959.552   2.6
 PME spread            64    1    3293251     787.820     123296.194   2.8
 PME gather            64    1    3293251     884.746     138465.406   3.1
 PME 3D-FFT            64    1    6586502     818.788     128142.840   2.9
 PME 3D-FFT Comm.      64    1   13173004     330.299      51692.774   1.2
 PME solve Elec        64    1    3293251     141.032      22071.998   0.5
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:  1798977.676     7027.257    25600.0
                         1h57:07
                 (ns/day)    (hour/ns)
Performance:       80.981        0.296
Finished mdrun on rank 0 Tue Jan 31 11:43:32 2023

